************************************************************************ *************** 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 14:37:02 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 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-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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 ---------------------------- 8 : 0.00000000 0.00000000 1.20021797 Isotope 1 6 : 0.00000000 0.00000000 -1.59978203 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5997820318 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.052282 0.000000 1.000000 0.000000 IC 15.052282 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33574.91 MHz ( 1.119938 cm-1) @ Nuclear repulsion energy : 17.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00305155 0.00775628 0.02587215 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 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: 6 2 2 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 -20.682295 -11.340570 -1.431530 -0.805597 -0.509604 -0.235305 Huckel EWMO eigenvalues for symmetry : 2 -0.663801 -0.359299 Huckel EWMO eigenvalues for symmetry : 3 -0.663801 -0.359299 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare078.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 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 ) @ 1 -112.379031291 1.75D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.001669 @ MULPOP C 0.70; O -0.70; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.479511105 1.33D+00 -1.00D-01 5 1 1 0 Virial theorem: -V/T = 2.018862 @ MULPOP C -0.10; O 0.10; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.567194579 1.58D-01 -8.77D-02 5 1 1 0 Virial theorem: -V/T = 2.008322 @ MULPOP C 0.33; O -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.569692042 7.67D-02 -2.50D-03 5 1 1 0 Virial theorem: -V/T = 2.009242 @ MULPOP C 0.38; O -0.38; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.570603064 3.31D-02 -9.11D-04 5 1 1 0 Virial theorem: -V/T = 2.009270 @ MULPOP C 0.37; O -0.37; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.570952346 1.57D-02 -3.49D-04 5 1 1 0 Virial theorem: -V/T = 2.009201 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 7 -112.571014554 1.12D-03 -6.22D-05 5 1 1 0 Virial theorem: -V/T = 2.009199 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 8 -112.571014779 1.63D-04 -2.26D-07 5 1 1 0 Virial theorem: -V/T = 2.009199 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 9 -112.571014783 2.12D-05 -4.02D-09 5 1 1 0 Virial theorem: -V/T = 2.009198 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 10 -112.571014783 2.74D-06 -4.40D-11 5 1 1 0 Virial theorem: -V/T = 2.009198 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 11 -112.571014783 3.82D-07 -8.81D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.571014783387 3.82D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.65665292 -11.49017615 -1.32063797 -0.79112215 -0.54428604 0.29305469 0.60590017 0.63846059 1.15846546 1.32399096 1.76666941 1.85899755 2.54895481 2.94352276 3.52664548 5.85792276 2 B1 -0.51502156 0.03594030 0.65556780 1.22359323 1.42075030 3.14370792 3 B2 -0.51502156 0.03594030 0.65556780 1.22359323 1.42075030 3.14370792 4 A2 1.32399096 2.94352276 E(LUMO) : 0.03594030 au (symmetry 3) - E(HOMO) : -0.51502156 au (symmetry 3) ------------------------------------------ gap : 0.55096185 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.571014783387 @ Nuclear repulsion: 17.142857142857 @ Electronic energy: -129.713871926245 @ Final gradient norm: 0.000000382106 Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare078.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 C :s 0.0000 0.9998 -0.0028 0.0212 -0.0010 -0.0236 -0.5944 2 C :s 0.0003 0.0001 0.3129 0.9310 0.3685 0.2550 -2.5176 3 C :s 0.0010 0.0027 -0.0961 -0.1563 0.1591 0.6855 3.5219 4 C :pz 0.0004 0.0026 0.1849 0.0051 -0.6974 0.4960 0.5066 5 C :pz 0.0005 -0.0014 -0.0636 -0.0433 0.1331 0.9473 -0.3857 6 C :dxx -0.0001 -0.0010 -0.0059 -0.0006 0.0040 0.0061 -0.1619 7 C :dyy -0.0001 -0.0010 -0.0059 -0.0006 0.0040 0.0061 -0.1619 8 C :dzz -0.0001 -0.0002 0.0200 0.0109 -0.0311 -0.0127 -0.1901 9 O :s 1.0003 0.0001 -0.0040 -0.0026 -0.0013 0.0392 -0.0233 10 O :s 0.0024 0.0008 0.8794 -0.4030 0.1070 -0.2456 -0.1745 11 O :s -0.0013 -0.0012 -0.0304 -0.0714 0.0685 -0.8965 -0.1003 12 O :pz -0.0017 -0.0004 -0.1050 -0.4124 0.6011 0.4990 -0.0364 13 O :pz 0.0018 0.0009 0.0142 0.0242 0.0081 0.4810 0.1113 14 O :dxx -0.0005 0.0001 -0.0024 -0.0014 0.0015 0.0142 -0.0031 15 O :dyy -0.0005 0.0001 -0.0024 -0.0014 0.0015 0.0142 -0.0031 16 O :dzz -0.0006 -0.0002 0.0059 0.0120 -0.0115 0.0104 -0.0095 Orbital 8 9 10 11 12 13 14 1 C :s 0.2325 -0.0859 -0.0000 0.0098 0.1920 -0.2094 -0.0000 2 C :s 1.0589 -0.2907 -0.0000 0.3178 0.5875 -2.7064 -0.0000 3 C :s -1.5205 -0.1331 0.0000 -0.7416 -1.9915 -0.1376 0.0000 4 C :pz 1.4051 -0.4062 -0.0000 -0.3862 -0.2862 0.0045 -0.0000 5 C :pz -1.9249 0.0032 0.0000 -0.2989 -1.0905 -0.0885 0.0000 6 C :dxx 0.0651 0.0870 -0.4985 -0.2354 0.3525 0.7398 -0.0438 7 C :dyy 0.0651 0.0870 0.4985 -0.2354 0.3525 0.7398 0.0438 8 C :dzz -0.0278 -0.3000 -0.0000 0.1093 -0.6032 0.7992 0.0000 9 O :s -0.0562 0.1392 0.0000 -0.5594 -0.5180 -0.1176 -0.0000 10 O :s -0.1976 0.7644 0.0000 -2.2819 -1.8643 -0.5426 -0.0000 11 O :s 0.9193 -0.5256 -0.0000 3.4237 3.9571 0.7169 0.0000 12 O :pz 0.4832 1.0211 -0.0000 0.8472 -0.4509 0.3048 0.0000 13 O :pz -0.3913 -1.7625 0.0000 -1.4217 -0.6156 -0.1893 -0.0000 14 O :dxx -0.0305 0.0532 -0.0234 -0.0983 -0.0710 -0.0332 0.4999 15 O :dyy -0.0305 0.0532 0.0234 -0.0983 -0.0710 -0.0332 -0.4999 16 O :dzz 0.0285 0.0336 0.0000 -0.1776 -0.1720 0.0130 0.0000 Orbital 15 2 C :s 0.2169 3 C :s -0.4006 4 C :pz -0.7715 5 C :pz -0.1583 6 C :dxx -0.0348 7 C :dyy -0.0348 8 C :dzz -0.5429 9 O :s -0.2885 10 O :s -1.0733 11 O :s 2.0474 13 O :pz -0.8492 14 O :dxx -0.3293 15 O :dyy -0.3293 16 O :dzz 0.6324 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3507 -0.7681 1.5467 -0.0194 0.1304 0.0712 2 C :px -0.0107 -0.2423 -1.7995 -0.2180 -0.3538 0.1092 3 C :dxz -0.0451 0.0115 0.0448 0.3371 -0.9516 0.3825 4 O :px -0.8158 0.4546 0.0503 -1.3301 -0.4914 0.0998 5 O :px -0.0442 0.1360 0.0983 1.5545 0.9767 -0.2627 6 O :dxz 0.0213 0.0078 -0.0195 -0.0172 0.1405 1.0200 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3507 -0.7681 1.5467 -0.0194 0.1304 0.0712 2 C :py -0.0107 -0.2423 -1.7995 -0.2180 -0.3538 0.1092 3 C :dyz -0.0451 0.0115 0.0448 0.3371 -0.9516 0.3825 4 O :py -0.8158 0.4546 0.0503 -1.3301 -0.4914 0.0998 5 O :py -0.0442 0.1360 0.0983 1.5545 0.9767 -0.2627 6 O :dyz 0.0213 0.0078 -0.0195 -0.0172 0.1405 1.0200 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9970 -0.0876 2 O :dxy -0.0468 0.9997 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare078.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 : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.9327956175679475 Iter. 1: Coupled cluster CC2 energy : -112.9265096793696017 Iter. 2: Coupled cluster CC2 energy : -112.9549557074431476 Iter. 3: Coupled cluster CC2 energy : -112.9794586380657933 Iter. 4: Coupled cluster CC2 energy : -112.9776866310928796 Iter. 5: Coupled cluster CC2 energy : -112.9773464807742869 Iter. 6: Coupled cluster CC2 energy : -112.9777070134744150 Iter. 7: Coupled cluster CC2 energy : -112.9776889943297533 Iter. 8: Coupled cluster CC2 energy : -112.9776658563159373 Iter. 9: Coupled cluster CC2 energy : -112.9776678947924040 Iter. 10: Coupled cluster CC2 energy : -112.9776702585690344 Iter. 11: Coupled cluster CC2 energy : -112.9776708820993463 Iter. 12: Coupled cluster CC2 energy : -112.9776717290512380 Iter. 13: Coupled cluster CC2 energy : -112.9776718331380891 Iter. 14: Coupled cluster CC2 energy : -112.9776719271220173 Iter. 15: Coupled cluster CC2 energy : -112.9776719395649707 Iter. 16: Coupled cluster CC2 energy : -112.9776719426708667 CC2 energy converged to within 0.10D-07 is -112.977671942671 Final 2-norm of the CC vector function: 2.97808195D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5710147834 Total MP2 energy: -112.9327956176 Total CC2 energy: -112.9776719427 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2294094013 6.2425473608 2 0.2855416835 7.7699844578 3 0.5303863209 14.4325459571 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.748262541347373 @@ 1 2 -112.692130259164657 @@ 1 3 -112.447285621794180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6598 % Double Excitation Contribution : 6.3402 % ||T1||/||T2|| : 3.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678630 | | 3 3 | 1 1 | 61 | | -0.678630 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.124839 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.050473 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.124839 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.050473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193556 Printed all double excitations greater than 0.050360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7589 % Double Excitation Contribution : 11.2411 % ||T1||/||T2|| : 2.8100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.291256 | | 2 2 | 1 1 | 56 | | 0.616699 | | 3 3 | 1 1 | 61 | | 0.616699 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.127534 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.212076 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.188424 Printed all double excitations greater than 0.067056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2900 % Double Excitation Contribution : 7.7100 % ||T1||/||T2|| : 3.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.898303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.078613 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.116237 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.116237 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.056775 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.094670 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.056775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.192135 Printed all double excitations greater than 0.055534 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621506659 4.4123440687 2 0.1920854180 5.2269101090 3 0.4067621877 11.0685621712 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.815521276807317 @@ 1 2 -112.785586524720742 @@ 1 3 -112.570909754986801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2894 % Double Excitation Contribution (+/-): 1.1397 % / 0.5709 % ||T1||/||T2|| : 7.5801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.692583 | | 3 3 | 1 1 | 61 | | 0.692583 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.085696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9562 % Double Excitation Contribution (+/-): 0.3533 % / 1.6904 % ||T1||/||T2|| : 6.9231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.693356 | | 3 3 | 1 1 | 61 | | 0.693356 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.099859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4899 % Double Excitation Contribution (+/-): 0.4969 % / 1.0132 % ||T1||/||T2|| : 8.0759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.955928 | | 1 1 | 3 5 | 47 | | 0.232335 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.038991 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.048955 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.038991 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.048955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024577 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286147590 6.2209240432 2 0.4455633723 12.1243961149 3 0.4804582675 13.0739345131 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.749057183670061 @@ 2 2 -112.532108570322052 @@ 2 3 -112.497213675194658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6414 % Double Excitation Contribution : 6.3586 % ||T1||/||T2|| : 3.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.956315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.130580 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109790 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.080020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4913 % Double Excitation Contribution : 11.5087 % ||T1||/||T2|| : 2.7729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.490918 | | 2 1 | 1 4 | 16 | | 0.784217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.080925 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.083402 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.194836 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.154090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.188140 Printed all double excitations greater than 0.067849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7276 % Double Excitation Contribution : 6.2724 % ||T1||/||T2|| : 3.8656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.899169 | | 2 1 | 1 4 | 16 | | 0.291826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.120803 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.103052 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.064908 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.061824 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.054869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193626 Printed all double excitations greater than 0.050089 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1762125390 4.7949871013 2 0.3547778211 9.6539956000 3 0.4349926049 11.8367509013 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.801459403673121 @@ 2 2 -112.622894121539048 @@ 2 3 -112.542679337738477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6022 % Double Excitation Contribution (+/-): 0.4145 % / 0.9833 % ||T1||/||T2|| : 8.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038281 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.038834 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.050502 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.024522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9904 % Double Excitation Contribution (+/-): 0.7825 % / 2.2271 % ||T1||/||T2|| : 5.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.946156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.043622 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.065417 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.063222 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.081860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.3903 % / 1.2072 % ||T1||/||T2|| : 7.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.957021 | | 1 2 | 3 1 | 28 | | 0.214695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.058356 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.044412 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.051344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025279 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286147590 6.2209240432 2 0.4455633723 12.1243961149 3 0.4804582675 13.0739345131 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.749057183670061 @@ 3 2 -112.532108570322052 @@ 3 3 -112.497213675194644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6414 % Double Excitation Contribution : 6.3586 % ||T1||/||T2|| : 3.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.956315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109790 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.130580 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.080020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4913 % Double Excitation Contribution : 11.5087 % ||T1||/||T2|| : 2.7729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.490918 | | 3 1 | 1 4 | 16 | | 0.784217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.080925 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154090 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.194836 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.083402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.188140 Printed all double excitations greater than 0.067849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7276 % Double Excitation Contribution : 6.2724 % ||T1||/||T2|| : 3.8656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.899169 | | 3 1 | 1 4 | 16 | | 0.291826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.054869 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.103052 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.061824 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.064908 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.120803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193626 Printed all double excitations greater than 0.050089 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1762125390 4.7949871013 2 0.3547778211 9.6539956000 3 0.4349926049 11.8367509013 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.801459403673121 @@ 3 2 -112.622894121539048 @@ 3 3 -112.542679337738463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6022 % Double Excitation Contribution (+/-): 0.4145 % / 0.9833 % ||T1||/||T2|| : 8.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.050502 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038281 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.024522 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.038834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9904 % Double Excitation Contribution (+/-): 0.7825 % / 2.2271 % ||T1||/||T2|| : 5.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.946156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.043622 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.081860 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.065417 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.063222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.3903 % / 1.2072 % ||T1||/||T2|| : 7.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.957021 | | 1 3 | 3 1 | 30 | | 0.214695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.051344 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.058356 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.044412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025279 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173131816 5.9133924778 2 0.2294119029 6.2426154312 3 0.7796886136 21.2164064293 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.760358761093798 @@ 4 2 -112.748260039805359 @@ 4 3 -112.197983329051524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1750 % Double Excitation Contribution : 7.8250 % ||T1||/||T2|| : 3.4321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.673117 | | 3 2 | 1 1 | 11 | | -0.673089 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.111013 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.111013 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111017 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.111018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.192016 Printed all double excitations greater than 0.055947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6160 % Double Excitation Contribution : 9.3840 % ||T1||/||T2|| : 3.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.667501 | | 3 2 | 1 1 | 11 | | 0.667522 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.127115 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118476 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118471 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.127112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190385 Printed all double excitations greater than 0.061267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9020 % Double Excitation Contribution : 14.0980 % ||T1||/||T2|| : 2.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.643821 | | 3 2 | 2 1 | 12 | | 0.643839 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.152238 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.151152 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.151150 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.152236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.185367 Printed all double excitations greater than 0.075095 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.1920846444 5.2268890607 2 0.2136334429 5.8132616944 3 0.7812891503 21.2599592478 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.785587298231079 @@ 4 2 -112.764038499788967 @@ 4 3 -112.196382792375218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9563 % Double Excitation Contribution (+/-): 0.3533 % / 1.6904 % ||T1||/||T2|| : 6.9231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.693368 | | 3 2 | 1 1 | 11 | | 0.693343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052137 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.047718 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.047710 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4638 % Double Excitation Contribution (+/-): 0.3855 % / 2.1508 % ||T1||/||T2|| : 6.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.692160 | | 3 2 | 1 1 | 11 | | 0.692162 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061244 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.052321 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.052320 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.061245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3843 % Double Excitation Contribution (+/-): 1.1087 % / 3.5070 % ||T1||/||T2|| : 4.5459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.680039 | | 3 2 | 2 1 | 12 | | 0.679477 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.054127 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.076367 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.075814 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.054176 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.075884 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.076434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042969 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9776719426708667 Iter. 1: Coupled cluster CCSD energy : -112.8788147587058148 Iter. 2: Coupled cluster CCSD energy : -112.9124879754963473 Iter. 3: Coupled cluster CCSD energy : -112.9225818506576076 Iter. 4: Coupled cluster CCSD energy : -112.9227606254707155 Iter. 5: Coupled cluster CCSD energy : -112.9222122790027356 Iter. 6: Coupled cluster CCSD energy : -112.9218568909717391 Iter. 7: Coupled cluster CCSD energy : -112.9217115827896833 Iter. 8: Coupled cluster CCSD energy : -112.9216905197521754 Iter. 9: Coupled cluster CCSD energy : -112.9216819825950324 Iter. 10: Coupled cluster CCSD energy : -112.9216856631699386 Iter. 11: Coupled cluster CCSD energy : -112.9216834373514047 Iter. 12: Coupled cluster CCSD energy : -112.9216831477962586 Iter. 13: Coupled cluster CCSD energy : -112.9216831081058245 Iter. 14: Coupled cluster CCSD energy : -112.9216830903910278 Iter. 15: Coupled cluster CCSD energy : -112.9216830682222650 Iter. 16: Coupled cluster CCSD energy : -112.9216830732309944 CCSD energy converged to within 0.10D-07 is -112.921683073231 Final 2-norm of the CC vector function: 4.44980787D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5710147834 Total RSTAR energy: -112.9776719427 Total CCSD energy: -112.9216830732 +--------------------------------------------+ ! 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: 3902 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 0.1788161972 4.8658362457 2 0.3076072691 8.3704195839 3 0.5478336265 14.9073112937 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.742866876005550 @@ 1 2 -112.614075804179237 @@ 1 3 -112.373849446736131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9887 % Double Excitation Contribution : 8.0113 % ||T1||/||T2|| : 3.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.672757 | | 3 3 | 1 1 | 61 | | -0.672757 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.150066 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.150066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191821 Printed all double excitations greater than 0.056609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1111 % Double Excitation Contribution : 8.8889 % ||T1||/||T2|| : 3.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.409932 | | 2 2 | 1 1 | 56 | | 0.587567 | | 3 3 | 1 1 | 61 | | 0.587567 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.131004 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.127059 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.131004 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.092235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.190904 Printed all double excitations greater than 0.059628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9342 % Double Excitation Contribution : 33.0658 % ||T1||/||T2|| : 1.4228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.214805 | | 1 1 | 1 5 | 45 | | 0.704736 | | 2 2 | 1 1 | 56 | | -0.215062 | | 3 3 | 1 1 | 61 | | -0.215062 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.279862 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.279862 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.137524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9005 Printed all single excitations greater than 0.163627 Printed all double excitations greater than 0.115006 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.1215521086 3.3076011292 2 0.1521245195 4.1395187468 3 0.3899751306 10.6117631124 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.800130964609721 @@ 1 2 -112.769558553769841 @@ 1 3 -112.531707942582941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5587 % Double Excitation Contribution (+/-): 0.7839 % / 0.6575 % ||T1||/||T2|| : 8.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.693403 | | 3 3 | 1 1 | 61 | | 0.693403 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.025425 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.025912 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.025425 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.025912 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.067645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0528 % Double Excitation Contribution (+/-): 0.2125 % / 1.7347 % ||T1||/||T2|| : 7.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.694002 | | 3 3 | 1 1 | 61 | | 0.694002 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.099132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4146 % Double Excitation Contribution (+/-): 0.2609 % / 1.3245 % ||T1||/||T2|| : 7.8788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.949238 | | 1 1 | 3 5 | 47 | | 0.265708 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026541 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.045442 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026541 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.045442 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.031320 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.031320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025182 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2096031618 5.7035921676 2 0.4040309686 10.9942419206 3 0.4386350206 11.9358660737 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.712079911423515 @@ 2 2 -112.517652104581984 @@ 2 3 -112.483048052621683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8786 % Double Excitation Contribution : 6.1214 % ||T1||/||T2|| : 3.9161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.955594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107125 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074413 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.084323 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193782 Printed all double excitations greater than 0.049483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6687 % Double Excitation Contribution : 33.3313 % ||T1||/||T2|| : 1.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.508058 | | 2 1 | 1 4 | 16 | | 0.620246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.183629 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.387339 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.154714 | | 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.118688 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.230362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.163302 Printed all double excitations greater than 0.115467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8019 % Double Excitation Contribution : 18.1981 % ||T1||/||T2|| : 2.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.813587 | | 1 2 | 3 1 | 28 | | 0.202441 | | 2 1 | 1 4 | 16 | | 0.325178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.145163 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.199257 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.111621 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.097276 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.091993 | | 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.090821 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.184912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.180889 Printed all double excitations greater than 0.085318 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1540740548 4.1925683015 2 0.3363184882 9.1516915984 3 0.3872195418 10.5367797260 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.767609018445683 @@ 2 2 -112.585364585064212 @@ 2 3 -112.534463531412058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5937 % Double Excitation Contribution (+/-): 0.2295 % / 1.1768 % ||T1||/||T2|| : 8.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027813 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044699 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042097 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027623 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.026470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7494 % Double Excitation Contribution (+/-): 0.4562 % / 4.7944 % ||T1||/||T2|| : 4.2480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.231116 | | 2 1 | 1 4 | 16 | | 0.919514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049157 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.058876 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.054800 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.114002 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.077087 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.115701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194679 Printed all double excitations greater than 0.045828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5591 % Double Excitation Contribution (+/-): 0.3232 % / 3.1177 % ||T1||/||T2|| : 5.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.935787 | | 1 2 | 3 1 | 28 | | 0.240174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.059163 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.079085 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.051304 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.052851 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.039214 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.065303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037099 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2096031618 5.7035921676 2 0.4040309686 10.9942419206 3 0.4386350206 11.9358660737 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.712079911423530 @@ 3 2 -112.517652104581984 @@ 3 3 -112.483048052621669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8786 % Double Excitation Contribution : 6.1214 % ||T1||/||T2|| : 3.9161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.955594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074413 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107125 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.084323 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.083789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193782 Printed all double excitations greater than 0.049483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6687 % Double Excitation Contribution : 33.3313 % ||T1||/||T2|| : 1.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.508058 | | 3 1 | 1 4 | 16 | | 0.620246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.183629 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154714 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.387339 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.230362 | | 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.118688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.163302 Printed all double excitations greater than 0.115467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8019 % Double Excitation Contribution : 18.1981 % ||T1||/||T2|| : 2.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.813587 | | 1 3 | 3 1 | 30 | | 0.202441 | | 3 1 | 1 4 | 16 | | 0.325178 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.111621 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.199257 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.145163 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.184912 | | 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.090821 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.091993 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.097276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.180889 Printed all double excitations greater than 0.085318 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1540740548 4.1925683015 2 0.3363184882 9.1516915984 3 0.3872195418 10.5367797260 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.767609018445683 @@ 3 2 -112.585364585064212 @@ 3 3 -112.534463531412044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5937 % Double Excitation Contribution (+/-): 0.2295 % / 1.1768 % ||T1||/||T2|| : 8.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044699 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.042097 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.026470 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027813 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7494 % Double Excitation Contribution (+/-): 0.4562 % / 4.7944 % ||T1||/||T2|| : 4.2480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.231116 | | 3 1 | 1 4 | 16 | | 0.919514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049157 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.058876 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.114002 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.054800 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.115701 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.077087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194679 Printed all double excitations greater than 0.045828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5591 % Double Excitation Contribution (+/-): 0.3232 % / 3.1177 % ||T1||/||T2|| : 5.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.935787 | | 1 3 | 3 1 | 30 | | 0.240174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.059163 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.051304 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.052851 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.079085 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.065303 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.039214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037099 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.1757320697 4.7819128656 2 0.1788147420 4.8657966474 3 0.5344909996 14.5442399478 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.745951003567797 @@ 4 2 -112.742868331214936 @@ 4 3 -112.387192073596879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0195 % Double Excitation Contribution : 8.9805 % ||T1||/||T2|| : 3.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.669148 | | 3 2 | 1 1 | 11 | | -0.669148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.124787 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.124787 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.124787 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.190808 Printed all double excitations greater than 0.059935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8411 % Double Excitation Contribution : 12.1589 % ||T1||/||T2|| : 2.6878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.657416 | | 3 2 | 1 1 | 11 | | 0.657416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.152989 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.140299 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.140299 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.152989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.187447 Printed all double excitations greater than 0.069739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6567 % Double Excitation Contribution : 99.3433 % ||T1||/||T2|| : 0.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.019329 | | 3 2 | 1 1 | 11 | | 0.019329 | | 4 1 | 1 5 | 9 | | -0.075205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.202982 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.935922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.016207 Printed all double excitations greater than 0.199342 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.1521293324 4.1396497123 2 0.1678533037 4.5675207384 3 0.4872795432 13.2595508666 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.769553740876674 @@ 4 2 -112.753829769513814 @@ 4 3 -112.434403530070085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0530 % Double Excitation Contribution (+/-): 0.2125 % / 1.7345 % ||T1||/||T2|| : 7.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.694002 | | 3 2 | 1 1 | 11 | | 0.694002 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.055667 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.043452 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.043452 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.055667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2517 % Double Excitation Contribution (+/-): 0.2024 % / 2.5459 % ||T1||/||T2|| : 5.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.691754 | | 3 2 | 1 1 | 11 | | 0.691754 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.070901 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051603 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.051603 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.070901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4220 % Double Excitation Contribution (+/-): 7.1386 % / 92.4394 % ||T1||/||T2|| : 0.0651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.045476 | | 3 2 | 1 1 | 11 | | 0.045476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.205401 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.252766 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.894989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.012992 Printed all double excitations greater than 0.199578 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9216830732309944 Iter. 1: Coupled cluster CC3 energy : -112.9648515407271248 Iter. 2: Coupled cluster CC3 energy : -112.9577554321532773 Iter. 3: Coupled cluster CC3 energy : -112.9605993320004416 Iter. 4: Coupled cluster CC3 energy : -112.9616110726409204 Iter. 5: Coupled cluster CC3 energy : -112.9615707636953204 Iter. 6: Coupled cluster CC3 energy : -112.9616510420982678 Iter. 7: Coupled cluster CC3 energy : -112.9616510515438250 CC3 energy converged to within 0.10D-07 is -112.961651051544 Final 2-norm of the CC vector function: 1.22221072D-04 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5710147834 Total RSTAR energy: -112.9216830732 Total CC3 energy: -112.9616510515 +--------------------------------------------+ ! 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: 3902 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= 0.547834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1921903043 5.2297642121 2 0.3134346603 8.5289909656 3 0.4528535535 12.3227720359 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.769460747230852 @@ 1 2 -112.648216391262139 @@ 1 3 -112.508797498015582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7336 % Double Excitation Contribution : 12.2664 % ||T1||/||T2|| : 2.6744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.656954 | | 3 3 | 1 1 | 61 | | -0.656954 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.197399 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.197399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.187332 Printed all double excitations greater than 0.070047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4027 % Double Excitation Contribution : 25.5973 % ||T1||/||T2|| : 1.7049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.425524 | | 2 2 | 1 1 | 56 | | 0.504359 | | 3 3 | 1 1 | 61 | | 0.504359 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.227678 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.287479 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.227678 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.145562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.172514 Printed all double excitations greater than 0.101188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6653 % Double Excitation Contribution : 76.3347 % ||T1||/||T2|| : 0.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.447884 | | 2 2 | 1 1 | 56 | | 0.097769 | | 3 3 | 1 1 | 61 | | 0.097769 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.229733 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.746198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9107 Printed all single excitations greater than 0.097294 Printed all double excitations greater than 0.174739 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= 0.452854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193055 5.253292 2 0.310335 8.444653 3 0.464631 12.643264 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= 0.464631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192955 5.250560 2 0.310602 8.451917 3 0.463394 12.609605 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= 0.463394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192958 5.250657 2 0.310574 8.451136 3 0.463525 12.613154 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= 0.463525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192958 5.250647 2 0.310572 8.451098 3 0.463516 12.612922 Converged root to diff. 0.000009 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.498134678037601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2519 % Double Excitation Contribution : 11.7481 % ||T1||/||T2|| : 2.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.658952 | | 3 3 | 1 1 | 61 | | -0.658952 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.191733 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.191733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.187885 Printed all double excitations greater than 0.068551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1475 % Double Excitation Contribution : 21.8525 % ||T1||/||T2|| : 1.8911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.418841 | | 2 2 | 1 1 | 56 | | 0.525876 | | 3 3 | 1 1 | 61 | | 0.525876 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.211615 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.248087 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.211615 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.149444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.176802 Printed all double excitations greater than 0.093493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0100 % Double Excitation Contribution : 78.9900 % ||T1||/||T2|| : 0.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.426742 | | 2 2 | 1 1 | 56 | | 0.094409 | | 3 3 | 1 1 | 61 | | 0.094409 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.222807 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.222807 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.756958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.091673 Printed all double excitations greater than 0.177753 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= 0.310572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194170 5.283634 2 0.308450 8.393350 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= 0.308450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194190 5.284168 2 0.308439 8.393053 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.653212034944559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9846 % Double Excitation Contribution : 11.0154 % ||T1||/||T2|| : 2.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.661765 | | 3 3 | 1 1 | 61 | | -0.661765 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.183559 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.183559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188663 Printed all double excitations greater than 0.066379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8887 % Double Excitation Contribution : 18.1113 % ||T1||/||T2|| : 2.1264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.411541 | | 2 2 | 1 1 | 56 | | 0.546740 | | 3 3 | 1 1 | 61 | | 0.546740 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.192789 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.206605 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.192789 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.149434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.180985 Printed all double excitations greater than 0.085115 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194960 5.305134 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194959 5.305094 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.766692429345937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3922 % Double Excitation Contribution : 10.6078 % ||T1||/||T2|| : 2.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.663326 | | 3 3 | 1 1 | 61 | | -0.663326 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.178899 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.178899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.189095 Printed all double excitations greater than 0.065139 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.389975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445176541 3.9325254108 2 0.1717627898 4.6739032655 3 0.3836531234 10.4397325430 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.817133397444010 @@ 1 2 -112.789888261771665 @@ 1 3 -112.577997928189063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6372 % Double Excitation Contribution (+/-): 1.6229 % / 0.7399 % ||T1||/||T2|| : 6.4282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690159 | | 3 3 | 1 1 | 61 | | 0.690159 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.108028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7559 % Double Excitation Contribution (+/-): 0.2187 % / 3.0254 % ||T1||/||T2|| : 5.4613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.689418 | | 3 3 | 1 1 | 61 | | 0.689418 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.143259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8644 % Double Excitation Contribution (+/-): 0.3167 % / 1.8189 % ||T1||/||T2|| : 6.7694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.949207 | | 1 1 | 3 5 | 47 | | 0.246770 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.053066 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.053066 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.039934 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.039934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029228 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= 0.383653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144482 3.931547 2 0.171765 4.673958 3 0.383714 10.441394 Converged root to diff. -0.000061 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.577936882554496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6481 % Double Excitation Contribution (+/-): 1.6122 % / 0.7397 % ||T1||/||T2|| : 6.4435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690199 | | 3 3 | 1 1 | 61 | | 0.690199 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.107593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7694 % Double Excitation Contribution (+/-): 0.2185 % / 3.0121 % ||T1||/||T2|| : 5.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.689469 | | 3 3 | 1 1 | 61 | | 0.689469 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.142853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8659 % Double Excitation Contribution (+/-): 0.3164 % / 1.8177 % ||T1||/||T2|| : 6.7719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.949219 | | 1 1 | 3 5 | 47 | | 0.246787 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.053035 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.053035 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.039915 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.039915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029217 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= 0.171765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143558 3.906424 2 0.171858 4.676500 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.789792842695931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9240 % Double Excitation Contribution (+/-): 1.3384 % / 0.7376 % ||T1||/||T2|| : 6.8680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691219 | | 3 3 | 1 1 | 61 | | 0.691219 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.095384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1264 % Double Excitation Contribution (+/-): 0.2178 % / 2.6559 % ||T1||/||T2|| : 5.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.690808 | | 3 3 | 1 1 | 61 | | 0.690808 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.131127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197105 Printed all double excitations greater than 0.033904 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143479 3.904253 Converged root to diff. 0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.818172377549388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9508 % Double Excitation Contribution (+/-): 1.3121 % / 0.7371 % ||T1||/||T2|| : 6.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691319 | | 3 3 | 1 1 | 61 | | 0.691319 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.094147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028630 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.438635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130018957 5.7960764212 2 0.3634186323 9.8891240336 3 0.4374544725 11.9037417261 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.748649155848213 @@ 2 2 -112.598232419206340 @@ 2 3 -112.524196579025713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1605 % Double Excitation Contribution : 8.8395 % ||T1||/||T2|| : 3.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.944610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.145118 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107537 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093590 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190956 Printed all double excitations greater than 0.059462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6604 % Double Excitation Contribution : 65.3396 % ||T1||/||T2|| : 0.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.137575 | | 2 1 | 1 4 | 16 | | 0.562577 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.579392 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.279709 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.378892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.117746 Printed all double excitations greater than 0.161666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5508 % Double Excitation Contribution : 29.4492 % ||T1||/||T2|| : 1.5478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.813806 | | 1 2 | 3 1 | 28 | | 0.188984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.174948 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.330038 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.166574 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.247539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.167989 Printed all double excitations greater than 0.108534 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= 0.437454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213012 5.796338 2 0.363472 9.890589 3 0.437469 11.904126 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.524182475375952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1642 % Double Excitation Contribution : 8.8358 % ||T1||/||T2|| : 3.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.944627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.145087 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107513 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093584 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190960 Printed all double excitations greater than 0.059450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6741 % Double Excitation Contribution : 65.3259 % ||T1||/||T2|| : 0.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.137703 | | 2 1 | 1 4 | 16 | | 0.562665 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.579324 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.279636 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.378850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.117769 Printed all double excitations greater than 0.161649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5474 % Double Excitation Contribution : 29.4526 % ||T1||/||T2|| : 1.5477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.813791 | | 1 2 | 3 1 | 28 | | 0.188982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.174943 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.330047 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.166578 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.247584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.167985 Printed all double excitations greater than 0.108540 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= 0.363472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213536 5.810620 2 0.366340 9.968619 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= 0.366340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213516 5.810079 2 0.366234 9.965727 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= 0.366234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213517 5.810102 2 0.366238 9.965850 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.595412785584600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4239 % Double Excitation Contribution : 8.5761 % ||T1||/||T2|| : 3.2650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.945930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.142492 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.104898 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093291 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.098787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191232 Printed all double excitations greater than 0.058570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4879 % Double Excitation Contribution : 64.5121 % ||T1||/||T2|| : 0.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.146332 | | 2 1 | 1 4 | 16 | | 0.567524 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.573333 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.271294 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.379260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.119143 Printed all double excitations greater than 0.160639 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214587 5.839202 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214579 5.838995 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.747071915274262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8537 % Double Excitation Contribution : 8.1463 % ||T1||/||T2|| : 3.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.948043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.137941 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.100458 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.092704 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.093988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191681 Printed all double excitations greater than 0.057083 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.387220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557520652 4.2382292879 2 0.3176703104 8.6442488696 3 0.3688058663 10.0357181254 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.805898986335492 @@ 2 2 -112.643980741099824 @@ 2 3 -112.592845185292617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8228 % Double Excitation Contribution (+/-): 0.3689 % / 1.8082 % ||T1||/||T2|| : 6.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.961513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042611 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063813 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.050770 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.040837 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3942 % Double Excitation Contribution (+/-): 2.9345 % / 16.6713 % ||T1||/||T2|| : 2.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.838213 | | 2 1 | 1 5 | 21 | | -0.263066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.095434 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.158745 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.224559 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.128015 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.266794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.179326 Printed all double excitations greater than 0.088557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.6331 % Double Excitation Contribution (+/-): 7.9758 % / 45.3911 % ||T1||/||T2|| : 0.9348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.354355 | | 2 1 | 1 4 | 16 | | 0.561104 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.441459 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.247790 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.152933 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.417622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.136577 Printed all double excitations greater than 0.146105 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= 0.368806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155942 4.243398 2 0.318169 8.657816 3 0.369498 10.054550 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= 0.369498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155937 4.243265 2 0.318164 8.657672 3 0.369478 10.054020 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.592172609809680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8349 % Double Excitation Contribution (+/-): 0.3669 % / 1.7983 % ||T1||/||T2|| : 6.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.961674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042396 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063573 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.050529 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.040726 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6280 % Double Excitation Contribution (+/-): 2.8646 % / 16.5073 % ||T1||/||T2|| : 2.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.840270 | | 2 1 | 1 5 | 21 | | -0.260330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.094788 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.156647 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.222602 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.127965 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.265607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.179586 Printed all double excitations greater than 0.088027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8816 % Double Excitation Contribution (+/-): 7.9874 % / 45.1309 % ||T1||/||T2|| : 0.9395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.362588 | | 2 1 | 1 4 | 16 | | 0.557779 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.438967 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.248033 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.153952 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.417588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.136940 Printed all double excitations greater than 0.145765 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= 0.318164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156445 4.257078 2 0.319468 8.693161 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= 0.319468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156435 4.256814 2 0.319438 8.692343 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.642213311095915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8658 % Double Excitation Contribution (+/-): 0.3616 % / 1.7726 % ||T1||/||T2|| : 6.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.962111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041812 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.062896 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.049946 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.040443 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2309 % Double Excitation Contribution (+/-): 2.6858 % / 16.0833 % ||T1||/||T2|| : 2.0804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.845514 | | 2 1 | 1 5 | 21 | | -0.253107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.093168 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.151159 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.217837 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.127696 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.262275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.180256 Printed all double excitations greater than 0.086647 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157907 4.296880 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157900 4.296677 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.803751064961020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9549 % Double Excitation Contribution (+/-): 0.3471 % / 1.6979 % ||T1||/||T2|| : 6.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.040223 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.061063 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.048152 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.039509 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028601 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.438635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130018957 5.7960764212 2 0.3634186323 9.8891240336 3 0.4374544725 11.9037417261 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.748649155848213 @@ 3 2 -112.598232419206340 @@ 3 3 -112.524196579025713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1605 % Double Excitation Contribution : 8.8395 % ||T1||/||T2|| : 3.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.944610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107537 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.145118 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093590 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190956 Printed all double excitations greater than 0.059462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6604 % Double Excitation Contribution : 65.3396 % ||T1||/||T2|| : 0.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.137575 | | 3 1 | 1 4 | 16 | | 0.562577 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.279709 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.579392 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.378892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.117746 Printed all double excitations greater than 0.161666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5508 % Double Excitation Contribution : 29.4492 % ||T1||/||T2|| : 1.5478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.813806 | | 1 3 | 3 1 | 30 | | 0.188984 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.174948 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.247539 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.166574 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.330038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.167989 Printed all double excitations greater than 0.108534 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= 0.437454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213012 5.796338 2 0.363472 9.890589 3 0.437469 11.904126 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.524182475375952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1642 % Double Excitation Contribution : 8.8358 % ||T1||/||T2|| : 3.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.944627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107513 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.145087 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093584 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.190960 Printed all double excitations greater than 0.059450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6741 % Double Excitation Contribution : 65.3259 % ||T1||/||T2|| : 0.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.137703 | | 3 1 | 1 4 | 16 | | 0.562665 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.279636 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.579324 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.378850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.117769 Printed all double excitations greater than 0.161649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5474 % Double Excitation Contribution : 29.4526 % ||T1||/||T2|| : 1.5477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.813791 | | 1 3 | 3 1 | 30 | | 0.188982 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.174943 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.247584 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.166578 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.330047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.167985 Printed all double excitations greater than 0.108540 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= 0.363472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213536 5.810620 2 0.366340 9.968619 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= 0.366340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213516 5.810079 2 0.366234 9.965727 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= 0.366234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213517 5.810102 2 0.366238 9.965850 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.595412785584600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4239 % Double Excitation Contribution : 8.5761 % ||T1||/||T2|| : 3.2650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.945930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.104898 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.142492 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093291 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.098787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191232 Printed all double excitations greater than 0.058570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4879 % Double Excitation Contribution : 64.5121 % ||T1||/||T2|| : 0.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.146332 | | 3 1 | 1 4 | 16 | | 0.567524 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.271294 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.573333 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.379260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.119143 Printed all double excitations greater than 0.160639 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214587 5.839202 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214579 5.838995 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.747071915274262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8537 % Double Excitation Contribution : 8.1463 % ||T1||/||T2|| : 3.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.948043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.100458 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.137941 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.092704 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.093988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191681 Printed all double excitations greater than 0.057083 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.387220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557520652 4.2382292879 2 0.3176703104 8.6442488696 3 0.3688058663 10.0357181254 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.805898986335492 @@ 3 2 -112.643980741099824 @@ 3 3 -112.592845185292617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8228 % Double Excitation Contribution (+/-): 0.3689 % / 1.8082 % ||T1||/||T2|| : 6.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.961513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063813 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.050770 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046670 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042611 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.040837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3942 % Double Excitation Contribution (+/-): 2.9345 % / 16.6713 % ||T1||/||T2|| : 2.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.838213 | | 3 1 | 1 5 | 21 | | -0.263066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.095434 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.224559 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.158745 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.266794 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.128015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.179326 Printed all double excitations greater than 0.088557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.6331 % Double Excitation Contribution (+/-): 7.9758 % / 45.3911 % ||T1||/||T2|| : 0.9348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.354355 | | 3 1 | 1 4 | 16 | | 0.561104 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.441459 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.247790 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.417622 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.152933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.136577 Printed all double excitations greater than 0.146105 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= 0.368806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155942 4.243398 2 0.318169 8.657816 3 0.369498 10.054550 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= 0.369498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155937 4.243265 2 0.318164 8.657672 3 0.369478 10.054020 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.592172609809680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8349 % Double Excitation Contribution (+/-): 0.3669 % / 1.7983 % ||T1||/||T2|| : 6.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.961674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063573 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.050529 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046468 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042396 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.040726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6280 % Double Excitation Contribution (+/-): 2.8646 % / 16.5073 % ||T1||/||T2|| : 2.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.840270 | | 3 1 | 1 5 | 21 | | -0.260330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.094788 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.222602 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.156647 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.265607 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.127965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.179586 Printed all double excitations greater than 0.088027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8816 % Double Excitation Contribution (+/-): 7.9874 % / 45.1309 % ||T1||/||T2|| : 0.9395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.362588 | | 3 1 | 1 4 | 16 | | 0.557779 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.438967 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.248033 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.417588 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.153952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.136940 Printed all double excitations greater than 0.145765 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= 0.318164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156445 4.257078 2 0.319468 8.693161 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= 0.319468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156435 4.256814 2 0.319438 8.692343 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.642213311095915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8658 % Double Excitation Contribution (+/-): 0.3616 % / 1.7726 % ||T1||/||T2|| : 6.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.962111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.062896 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.049946 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045968 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041812 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.040443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2309 % Double Excitation Contribution (+/-): 2.6858 % / 16.0833 % ||T1||/||T2|| : 2.0804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.845514 | | 3 1 | 1 5 | 21 | | -0.253107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.093168 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.217837 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.151159 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.262275 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.127696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.180256 Printed all double excitations greater than 0.086647 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157907 4.296880 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157900 4.296677 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.803751064961020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9549 % Double Excitation Contribution (+/-): 0.3471 % / 1.6979 % ||T1||/||T2|| : 6.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.061063 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.048152 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044334 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.040223 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.039509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028601 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.534491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903423368 5.1794784591 2 0.1923179058 5.2332364245 3 0.4550576802 12.3827493730 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.771308714706564 @@ 4 2 -112.769333145768258 @@ 4 3 -112.506593371365284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3832 % Double Excitation Contribution : 15.6168 % ||T1||/||T2|| : 2.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.644208 | | 3 2 | 1 1 | 11 | | -0.644208 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.174373 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.174373 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.174373 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.174373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.183721 Printed all double excitations greater than 0.079036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3257 % Double Excitation Contribution : 18.6743 % ||T1||/||T2|| : 2.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.632518 | | 3 2 | 1 1 | 11 | | 0.632518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.195568 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.182443 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.182443 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.195568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.180362 Printed all double excitations greater than 0.086428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6414 % Double Excitation Contribution : 99.3586 % ||T1||/||T2|| : 0.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.037334 | | 3 2 | 1 1 | 11 | | 0.037334 | | 4 1 | 1 5 | 9 | | -0.058120 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.948638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.016017 Printed all double excitations greater than 0.199358 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= 0.455058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190772 5.191181 2 0.193038 5.252835 3 0.458949 12.488631 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= 0.458949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190751 5.190588 2 0.193004 5.251906 3 0.458767 12.483683 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= 0.458767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190753 5.190641 2 0.193006 5.251969 3 0.458775 12.483915 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.502875611294471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1457 % Double Excitation Contribution : 14.8543 % ||T1||/||T2|| : 2.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.647161 | | 3 2 | 1 1 | 11 | | -0.647161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.169160 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.169160 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.169160 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.169160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.184549 Printed all double excitations greater than 0.077083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0504 % Double Excitation Contribution : 17.9496 % ||T1||/||T2|| : 2.1380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.635382 | | 3 2 | 1 1 | 11 | | 0.635382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.191093 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.177914 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.177914 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.191093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.181163 Printed all double excitations greater than 0.084734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6237 % Double Excitation Contribution : 99.3763 % ||T1||/||T2|| : 0.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.035548 | | 3 2 | 1 1 | 11 | | 0.035548 | | 4 1 | 1 5 | 9 | | -0.058884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.948894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.015796 Printed all double excitations greater than 0.199375 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= 0.193006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192039 5.225641 2 0.194967 5.305322 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= 0.194967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192027 5.225314 2 0.194952 5.304923 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.766698717054496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9349 % Double Excitation Contribution : 13.0651 % ||T1||/||T2|| : 2.5795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.654042 | | 3 2 | 1 1 | 11 | | -0.654042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.156375 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.156375 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156375 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.156375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.186478 Printed all double excitations greater than 0.072291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8068 % Double Excitation Contribution : 16.1932 % ||T1||/||T2|| : 2.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.642269 | | 3 2 | 1 1 | 11 | | 0.642269 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.179821 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.166631 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.166631 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.179821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.183092 Printed all double excitations greater than 0.080481 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192049 5.225906 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.769602519929379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9443 % Double Excitation Contribution : 13.0557 % ||T1||/||T2|| : 2.5806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.654075 | | 3 2 | 1 1 | 11 | | -0.654075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.156316 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.156316 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156316 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.156316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.186488 Printed all double excitations greater than 0.072265 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.487280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718271312 4.6756540842 2 0.1835886258 4.9957006328 3 0.4058397807 11.0434621995 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.789823920366331 @@ 4 2 -112.778062425760154 @@ 4 3 -112.555811270872056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5071 % Double Excitation Contribution (+/-): 0.2187 % / 3.2742 % ||T1||/||T2|| : 5.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688482 | | 3 2 | 1 1 | 11 | | 0.688482 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.084110 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.066873 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.066873 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.084110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4551 % Double Excitation Contribution (+/-): 0.2223 % / 4.3226 % ||T1||/||T2|| : 4.5829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.685298 | | 3 2 | 1 1 | 11 | | 0.685298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.097777 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.073886 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.073886 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.097777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8734 % Double Excitation Contribution (+/-): 6.8416 % / 92.2849 % ||T1||/||T2|| : 0.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.065628 | | 3 2 | 1 1 | 11 | | 0.065628 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.204637 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.249256 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.907311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.018691 Printed all double excitations greater than 0.199125 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= 0.405840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171782 4.674429 2 0.183984 5.006455 3 0.409854 11.152706 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= 0.409854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171769 4.674077 2 0.183956 5.005706 3 0.409665 11.147557 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= 0.409665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171767 4.674027 2 0.183955 5.005665 3 0.409674 11.147801 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.551976892837914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7111 % Double Excitation Contribution (+/-): 0.2188 % / 3.0701 % ||T1||/||T2|| : 5.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689249 | | 3 2 | 1 1 | 11 | | 0.689249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.080869 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.063810 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.063810 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.080869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6800 % Double Excitation Contribution (+/-): 0.2212 % / 4.0988 % ||T1||/||T2|| : 4.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.686151 | | 3 2 | 1 1 | 11 | | 0.686151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.094782 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.070923 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.070923 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.094782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8382 % Double Excitation Contribution (+/-): 6.8971 % / 92.2647 % ||T1||/||T2|| : 0.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.064274 | | 3 2 | 1 1 | 11 | | 0.064274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.206282 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.250272 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.906981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.018311 Printed all double excitations greater than 0.199160 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= 0.183955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171848 4.676211 2 0.184952 5.032812 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= 0.184952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171854 4.676389 2 0.184958 5.032964 Converged root to diff. -0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.776693004260963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1103 % Double Excitation Contribution (+/-): 0.2178 % / 2.6719 % ||T1||/||T2|| : 5.7970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690747 | | 3 2 | 1 1 | 11 | | 0.690747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074175 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057497 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057497 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1341 % Double Excitation Contribution (+/-): 0.2179 % / 3.6480 % ||T1||/||T2|| : 4.9867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.687869 | | 3 2 | 1 1 | 11 | | 0.687869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.088397 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.064788 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.064788 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.088397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196096 Printed all double excitations greater than 0.039324 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171860 4.676539 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.789791397113277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1257 % Double Excitation Contribution (+/-): 0.2176 % / 2.6567 % ||T1||/||T2|| : 5.8130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690806 | | 3 2 | 1 1 | 11 | | 0.690806 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.073919 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057242 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057242 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.073919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197105 Printed all double excitations greater than 0.033907 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5710147834 Total MP2 energy: -112.9327956176 Total CC2 energy: -112.9776719427 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2294094 | 6.24255 | 50349.543 | 93.66 | | ^1A1 | 2 | 0.2855417 | 7.76998 | 62669.155 | 88.76 | | ^1A1 | 3 | 0.5303863 | 14.43255 | 116406.341 | 92.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1621507 | 4.41234 | 35587.957 | 98.29 | | ^3A1 | 2 | 0.1920854 | 5.22691 | 42157.876 | 97.96 | | ^3A1 | 3 | 0.4067622 | 11.06856 | 89273.980 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2286148 | 6.22092 | 50175.139 | 93.64 | | ^1B1 | 2 | 0.4455634 | 12.12440 | 97789.856 | 88.49 | | ^1B1 | 3 | 0.4804583 | 13.07393 | 105448.400 | 93.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1762125 | 4.79499 | 38674.182 | 98.60 | | ^3B1 | 2 | 0.3547778 | 9.65400 | 77864.731 | 96.99 | | ^3B1 | 3 | 0.4349926 | 11.83675 | 95469.841 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2286148 | 6.22092 | 50175.139 | 93.64 | | ^1B2 | 2 | 0.4455634 | 12.12440 | 97789.856 | 88.49 | | ^1B2 | 3 | 0.4804583 | 13.07393 | 105448.400 | 93.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1762125 | 4.79499 | 38674.182 | 98.60 | | ^3B2 | 2 | 0.3547778 | 9.65400 | 77864.731 | 96.99 | | ^3B2 | 3 | 0.4349926 | 11.83675 | 95469.841 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2173132 | 5.91339 | 47694.730 | 92.17 | | ^1A2 | 2 | 0.2294119 | 6.24262 | 50350.092 | 90.62 | | ^1A2 | 3 | 0.7796886 | 21.21641 | 171121.869 | 85.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1920846 | 5.22689 | 42157.706 | 97.96 | | ^3A2 | 2 | 0.2136334 | 5.81326 | 46887.121 | 97.46 | | ^3A2 | 3 | 0.7812892 | 21.25996 | 171473.147 | 95.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7482625413 2 ^1A1 -112.6921302592 3 ^1A1 -112.4472856218 1 ^3A1 -112.8155212768 2 ^3A1 -112.7855865247 3 ^3A1 -112.5709097550 1 ^1B1 -112.7490571837 2 ^1B1 -112.5321085703 3 ^1B1 -112.4972136752 1 ^3B1 -112.8014594037 2 ^3B1 -112.6228941215 3 ^3B1 -112.5426793377 1 ^1B2 -112.7490571837 2 ^1B2 -112.5321085703 3 ^1B2 -112.4972136752 1 ^3B2 -112.8014594037 2 ^3B2 -112.6228941215 3 ^3B2 -112.5426793377 1 ^1A2 -112.7603587611 2 ^1A2 -112.7482600398 3 ^1A2 -112.1979833291 1 ^3A2 -112.7855872982 2 ^3A2 -112.7640384998 3 ^3A2 -112.1963827924 Total SCF energy: -112.5710147834 Total RSTAR energy: -112.9776719427 Total CCSD energy: -112.9216830732 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1788162 | 4.86584 | 39245.619 | 91.99 | | ^1A1 | 2 | 0.3076073 | 8.37042 | 67511.991 | 91.11 | | ^1A1 | 3 | 0.5478336 | 14.90731 | 120235.582 | 66.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1215521 | 3.30760 | 26677.604 | 98.56 | | ^3A1 | 2 | 0.1521245 | 4.13952 | 33387.473 | 98.05 | | ^3A1 | 3 | 0.3899751 | 10.61176 | 85589.647 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2096032 | 5.70359 | 46002.576 | 93.88 | | ^1B1 | 2 | 0.4040310 | 10.99424 | 88674.547 | 66.67 | | ^1B1 | 3 | 0.4386350 | 11.93587 | 96269.259 | 81.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1540741 | 4.19257 | 33815.346 | 98.59 | | ^3B1 | 2 | 0.3363185 | 9.15169 | 73813.376 | 94.75 | | ^3B1 | 3 | 0.3872195 | 10.53678 | 84984.865 | 96.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2096032 | 5.70359 | 46002.576 | 93.88 | | ^1B2 | 2 | 0.4040310 | 10.99424 | 88674.547 | 66.67 | | ^1B2 | 3 | 0.4386350 | 11.93587 | 96269.259 | 81.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1540741 | 4.19257 | 33815.346 | 98.59 | | ^3B2 | 2 | 0.3363185 | 9.15169 | 73813.376 | 94.75 | | ^3B2 | 3 | 0.3872195 | 10.53678 | 84984.865 | 96.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1757321 | 4.78191 | 38568.731 | 91.02 | | ^1A2 | 2 | 0.1788147 | 4.86580 | 39245.299 | 87.84 | | ^1A2 | 3 | 0.5344910 | 14.54424 | 117307.214 | 0.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1521293 | 4.13965 | 33388.529 | 98.05 | | ^3A2 | 2 | 0.1678533 | 4.56752 | 36839.542 | 97.25 | | ^3A2 | 3 | 0.4872795 | 13.25955 | 106945.497 | 0.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7428668760 2 ^1A1 -112.6140758042 3 ^1A1 -112.3738494467 1 ^3A1 -112.8001309646 2 ^3A1 -112.7695585538 3 ^3A1 -112.5317079426 1 ^1B1 -112.7120799114 2 ^1B1 -112.5176521046 3 ^1B1 -112.4830480526 1 ^3B1 -112.7676090184 2 ^3B1 -112.5853645851 3 ^3B1 -112.5344635314 1 ^1B2 -112.7120799114 2 ^1B2 -112.5176521046 3 ^1B2 -112.4830480526 1 ^3B2 -112.7676090184 2 ^3B2 -112.5853645851 3 ^3B2 -112.5344635314 1 ^1A2 -112.7459510036 2 ^1A2 -112.7428683312 3 ^1A2 -112.3871920736 1 ^3A2 -112.7695537409 2 ^3A2 -112.7538297695 3 ^3A2 -112.4344035301 Total SCF energy: -112.5710147834 Total RSTAR energy: -112.9216830732 Total CC3 energy: -112.9616510515 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1949586 | 5.30509 | 42788.471 | 89.39 | | ^1A1 | 2 | 0.3084390 | 8.39305 | 67694.539 | 81.89 | | ^1A1 | 3 | 0.4635164 | 12.61292 | 101730.084 | 21.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1434787 | 3.90425 | 31489.929 | 97.95 | | ^3A1 | 2 | 0.1718582 | 4.67650 | 37718.517 | 97.13 | | ^3A1 | 3 | 0.3837142 | 10.44139 | 84215.525 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2145791 | 5.83900 | 47094.676 | 91.85 | | ^1B1 | 2 | 0.3662383 | 9.96585 | 80380.008 | 35.49 | | ^1B1 | 3 | 0.4374686 | 11.90413 | 96013.254 | 70.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1579000 | 4.29668 | 34655.041 | 97.95 | | ^3B1 | 2 | 0.3194377 | 8.69234 | 70108.480 | 81.23 | | ^3B1 | 3 | 0.3694784 | 10.05402 | 81091.144 | 46.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2145791 | 5.83900 | 47094.676 | 91.85 | | ^1B2 | 2 | 0.3662383 | 9.96585 | 80380.008 | 35.49 | | ^1B2 | 3 | 0.4374686 | 11.90413 | 96013.254 | 70.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1579000 | 4.29668 | 34655.041 | 97.95 | | ^3B2 | 2 | 0.3194377 | 8.69234 | 70108.480 | 81.23 | | ^3B2 | 3 | 0.3694784 | 10.05402 | 81091.144 | 46.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1920485 | 5.22591 | 42149.780 | 86.94 | | ^1A2 | 2 | 0.1949523 | 5.30492 | 42787.091 | 83.81 | | ^1A2 | 3 | 0.4587754 | 12.48391 | 100689.570 | 0.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1718597 | 4.67654 | 37718.834 | 97.13 | | ^3A2 | 2 | 0.1849580 | 5.03296 | 40593.599 | 96.13 | | ^3A2 | 3 | 0.4096742 | 11.14780 | 89913.084 | 0.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7666924293 2 ^1A1 -112.6532120349 3 ^1A1 -112.4981346780 1 ^3A1 -112.8181723775 2 ^3A1 -112.7897928427 3 ^3A1 -112.5779368826 1 ^1B1 -112.7470719153 2 ^1B1 -112.5954127856 3 ^1B1 -112.5241824754 1 ^3B1 -112.8037510650 2 ^3B1 -112.6422133111 3 ^3B1 -112.5921726098 1 ^1B2 -112.7470719153 2 ^1B2 -112.5954127856 3 ^1B2 -112.5241824754 1 ^3B2 -112.8037510650 2 ^3B2 -112.6422133111 3 ^3B2 -112.5921726098 1 ^1A2 -112.7696025199 2 ^1A2 -112.7666987171 3 ^1A2 -112.5028756113 1 ^3A2 -112.7897913971 2 ^3A2 -112.7766930043 3 ^3A2 -112.5519768928 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1970.163 262.338 Date and time (Linux) : Wed Oct 9 14:41:24 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 minutes 50 seconds Total wall time used in DALTON: 4 minutes 22 seconds Date and time (Linux) : Wed Oct 9 14:41:24 2019 Host name : nazare078.cluster