************************************************************************ *************** 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 14:36:59 2019 Host name : nazare072.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 2.500 ******************************************************************* *********** 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 1.07162319 Isotope 1 6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.999587 0.000000 1.000000 0.000000 IC 11.999587 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 42116.37 MHz ( 1.404851 cm-1) @ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014 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 -20.683393 -11.342837 -1.494063 -0.803798 -0.487967 -0.192842 Huckel EWMO eigenvalues for symmetry : 2 -0.683880 -0.339220 Huckel EWMO eigenvalues for symmetry : 3 -0.683880 -0.339220 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:37:00 2019 Host name : nazare072.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 -112.478260104 1.76D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.005827 @ MULPOP C 0.48; O -0.48; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.646238859 6.58D-01 -1.68D-01 5 1 1 0 Virial theorem: -V/T = 2.011749 @ MULPOP C 0.03; O -0.03; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.665654039 3.38D-01 -1.94D-02 5 1 1 0 Virial theorem: -V/T = 2.004619 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.670883812 5.57D-02 -5.23D-03 5 1 1 0 Virial theorem: -V/T = 2.007811 @ MULPOP C 0.28; O -0.28; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.671236487 1.51D-02 -3.53D-04 5 1 1 0 Virial theorem: -V/T = 2.007803 @ MULPOP C 0.27; O -0.27; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.671280693 8.11D-03 -4.42D-05 5 1 1 0 Virial theorem: -V/T = 2.007755 @ MULPOP C 0.28; O -0.28; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.671289047 1.10D-03 -8.35D-06 5 1 1 0 Virial theorem: -V/T = 2.007775 @ MULPOP C 0.28; O -0.28; ----------------------------------------------------------------------------- @ 8 -112.671289234 9.74D-05 -1.88D-07 5 1 1 0 Virial theorem: -V/T = 2.007778 @ MULPOP C 0.28; O -0.28; ----------------------------------------------------------------------------- @ 9 -112.671289236 6.78D-06 -1.42D-09 5 1 1 0 Virial theorem: -V/T = 2.007778 @ MULPOP C 0.28; O -0.28; ----------------------------------------------------------------------------- @ 10 -112.671289236 8.66D-07 -5.91D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.671289235871 8.66D-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 -20.66820185 -11.44179808 -1.39968849 -0.78934042 -0.55934075 0.35277197 0.62281675 0.74358046 1.10127141 1.33539290 1.82009788 1.97653122 2.61323781 2.92980560 3.62349145 5.91015945 2 B1 -0.56101390 0.08199351 0.66401756 1.24344438 1.44335129 3.25237391 3 B2 -0.56101390 0.08199351 0.66401756 1.24344438 1.44335129 3.25237391 4 A2 1.33539290 2.92980560 E(LUMO) : 0.08199351 au (symmetry 2) - E(HOMO) : -0.55934075 au (symmetry 1) ------------------------------------------ gap : 0.64133426 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.034 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.671289235871 @ Nuclear repulsion: 19.200000000000 @ Electronic energy: -131.871289235871 @ Final gradient norm: 0.000000865526 Date and time (Linux) : Wed Oct 9 14:37:00 2019 Host name : nazare072.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 0.0001 1.0000 -0.0058 0.0175 -0.0035 -0.0695 0.5840 2 C :s 0.0004 0.0019 0.3677 0.7970 0.4957 -0.0089 2.4991 3 C :s 0.0010 0.0024 -0.1322 -0.1779 0.2004 1.3156 -3.4540 4 C :pz 0.0002 0.0035 0.2417 0.0909 -0.6928 0.2556 -0.5345 5 C :pz 0.0006 -0.0014 -0.0940 -0.0824 0.1535 1.4355 0.4847 6 C :dxx -0.0000 -0.0011 -0.0086 -0.0021 0.0061 -0.0109 0.1659 7 C :dyy -0.0000 -0.0011 -0.0086 -0.0021 0.0061 -0.0109 0.1659 8 C :dzz -0.0002 -0.0001 0.0244 0.0125 -0.0279 0.0024 0.1838 9 O :s 1.0004 0.0001 -0.0045 -0.0023 -0.0019 0.0597 0.0173 10 O :s 0.0030 0.0010 0.8526 -0.4500 0.0345 -0.2115 0.1301 11 O :s -0.0016 -0.0024 -0.0688 -0.0968 0.0553 -1.4105 0.1088 12 O :pz -0.0019 -0.0004 -0.1576 -0.5677 0.5214 0.2986 0.1099 13 O :pz 0.0018 0.0014 0.0382 0.0426 -0.0058 0.5870 -0.0854 14 O :dxx -0.0006 0.0001 -0.0021 -0.0022 0.0018 0.0229 0.0010 15 O :dyy -0.0006 0.0001 -0.0021 -0.0022 0.0018 0.0229 0.0010 16 O :dzz -0.0005 -0.0001 0.0090 0.0138 -0.0098 0.0054 0.0001 Orbital 8 9 10 11 12 13 14 1 C :s -0.2397 -0.1715 0.0000 0.0150 0.0851 -0.1993 0.0000 2 C :s -1.2093 -0.5791 0.0000 0.1422 -0.2145 -2.6380 0.0000 3 C :s 1.3575 -0.1168 -0.0000 -1.9095 -0.7585 0.0636 -0.0000 4 C :pz -1.4651 -0.5018 0.0000 -0.5890 -0.2059 0.3064 0.0000 5 C :pz 1.6056 -0.0348 -0.0000 -1.0433 -0.4328 -0.0121 -0.0000 6 C :dxx -0.0874 0.0819 -0.4964 0.0856 0.4850 0.6883 0.0707 7 C :dyy -0.0874 0.0819 0.4964 0.0856 0.4850 0.6883 -0.0707 8 C :dzz 0.0907 -0.3095 -0.0000 -0.2821 -0.5035 0.9855 0.0000 9 O :s 0.0530 0.0747 0.0000 -0.8025 0.1013 -0.0867 0.0000 10 O :s 0.3480 0.4974 -0.0000 -3.0904 0.5362 -0.3934 0.0000 11 O :s -0.7317 0.0856 0.0000 5.8052 0.2626 0.1256 -0.0000 12 O :pz -0.5905 0.9732 -0.0000 0.0752 -1.0396 0.4522 0.0000 13 O :pz 0.1386 -1.9119 0.0000 -1.3102 0.6739 -0.0021 -0.0000 14 O :dxx 0.0324 0.0366 -0.0336 -0.1270 0.0275 -0.0077 -0.5003 15 O :dyy 0.0324 0.0366 0.0336 -0.1270 0.0275 -0.0077 0.5003 16 O :dzz -0.0456 0.0333 0.0000 -0.2360 0.0378 -0.0671 0.0000 Orbital 15 1 C :s 0.1914 2 C :s 0.7794 3 C :s 0.0889 4 C :pz 1.1459 5 C :pz -0.0257 6 C :dxx -0.0434 7 C :dyy -0.0434 8 C :dzz 0.4180 9 O :s 0.2945 10 O :s 1.0826 11 O :s -2.3789 12 O :pz 0.1371 13 O :pz 0.9234 14 O :dxx 0.3429 15 O :dyy 0.3429 16 O :dzz -0.6636 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3894 -0.7336 -1.5458 0.0188 -0.1482 0.1866 2 C :px 0.0213 -0.3113 1.7928 -0.3742 0.3543 0.0846 3 C :dxz -0.0540 0.0111 -0.0458 0.0280 1.0265 0.5025 4 O :px -0.8045 0.4839 -0.0223 -1.4198 -0.0157 0.0760 5 O :px -0.0242 0.1823 -0.0914 1.8237 -0.5020 -0.3478 6 O :dxz 0.0252 0.0090 0.0318 0.0219 -0.1344 1.0545 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3894 -0.7336 -1.5458 0.0188 -0.1482 0.1866 2 C :py 0.0213 -0.3113 1.7928 -0.3742 0.3543 0.0846 3 C :dyz -0.0540 0.0111 -0.0458 0.0280 1.0265 0.5025 4 O :py -0.8045 0.4839 -0.0223 -1.4198 -0.0157 0.0760 5 O :py -0.0242 0.1823 -0.0914 1.8237 -0.5020 -0.3478 6 O :dyz 0.0252 0.0090 0.0318 0.0219 -0.1344 1.0545 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9928 -0.1414 2 O :dxy -0.0673 1.0005 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:37:00 2019 Host name : nazare072.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 : -113.0039369539236418 Iter. 1: Coupled cluster CC2 energy : -113.0014965379081104 Iter. 2: Coupled cluster CC2 energy : -113.0163852573732299 Iter. 3: Coupled cluster CC2 energy : -113.0244114257809542 Iter. 4: Coupled cluster CC2 energy : -113.0240344169386191 Iter. 5: Coupled cluster CC2 energy : -113.0239848950227923 Iter. 6: Coupled cluster CC2 energy : -113.0240290335046893 Iter. 7: Coupled cluster CC2 energy : -113.0240214688111848 Iter. 8: Coupled cluster CC2 energy : -113.0240192652343012 Iter. 9: Coupled cluster CC2 energy : -113.0240194413161703 Iter. 10: Coupled cluster CC2 energy : -113.0240197378945055 Iter. 11: Coupled cluster CC2 energy : -113.0240197893730141 Iter. 12: Coupled cluster CC2 energy : -113.0240198360204573 Iter. 13: Coupled cluster CC2 energy : -113.0240198467290895 Iter. 14: Coupled cluster CC2 energy : -113.0240198497423307 CC2 energy converged to within 0.10D-07 is -113.024019849742 Final 2-norm of the CC vector function: 2.77376055D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6712892359 Total MP2 energy: -113.0039369539 Total CC2 energy: -113.0240198497 +--------------------------------------------+ ! 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 0.2869511098 7.8083368987 2 0.3853059537 10.4847083454 3 0.5856768668 15.9370782445 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.737068739925590 @@ 1 2 -112.638713896011296 @@ 1 3 -112.438342982976522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5836 % Double Excitation Contribution : 4.4164 % ||T1||/||T2|| : 4.6522 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 | | 0.684844 | | 3 3 | 1 1 | 61 | | -0.684844 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.097052 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.097052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0797 % Double Excitation Contribution : 7.9203 % ||T1||/||T2|| : 3.4097 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 | | 0.262107 | | 2 2 | 1 1 | 56 | | 0.628482 | | 3 3 | 1 1 | 61 | | 0.628482 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104236 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.172094 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.104236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191916 Printed all double excitations greater than 0.056286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7549 % Double Excitation Contribution : 5.2451 % ||T1||/||T2|| : 4.2503 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 | | 0.933536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.057636 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.092028 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.092028 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.062548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045804 -------------------------- 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 0.2160190490 5.8781773390 2 0.2475818485 6.7370448026 3 0.4996129495 13.5951599249 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.808000800741368 @@ 1 2 -112.776438001255315 @@ 1 3 -112.524406900250611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8086 % Double Excitation Contribution (+/-): 0.7190 % / 0.4724 % ||T1||/||T2|| : 9.1070 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 | | 0.692940 | | 3 3 | 1 1 | 61 | | 0.692940 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6020 % Double Excitation Contribution (+/-): 0.2643 % / 1.1337 % ||T1||/||T2|| : 8.3981 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 | | 0.694160 | | 3 3 | 1 1 | 61 | | -0.694160 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.076739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7166 % Double Excitation Contribution (+/-): 0.4058 % / 0.8776 % ||T1||/||T2|| : 8.7703 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 | | 0.959525 | | 1 1 | 3 5 | 47 | | -0.242525 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.031787 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.040541 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.031787 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.040541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022657 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2639073054 7.1812830819 2 0.4735444163 12.8857990532 3 0.5883056859 16.0086120506 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.760112544384157 @@ 2 2 -112.550475433414022 @@ 2 3 -112.435714163891348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2049 % Double Excitation Contribution : 4.7951 % ||T1||/||T2|| : 4.4558 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 | | 0.952987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.116077 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096566 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.049669 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.052695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4585 % Double Excitation Contribution : 9.5415 % ||T1||/||T2|| : 3.0790 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 | | 0.916454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.066977 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175232 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.139123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190219 Printed all double excitations greater than 0.061779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1529 % Double Excitation Contribution : 4.8471 % ||T1||/||T2|| : 4.4307 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 | | 0.950227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.121843 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.100638 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.047399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044032 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1968660199 5.3569969065 2 0.3903181812 10.6210979933 3 0.5487372508 14.9319001613 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.827153829802086 @@ 2 2 -112.633701668524566 @@ 2 3 -112.475282598961826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0375 % Double Excitation Contribution (+/-): 0.2822 % / 0.6803 % ||T1||/||T2|| : 10.1440 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 | | 0.978167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029704 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.029841 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6210 % Double Excitation Contribution (+/-): 0.6588 % / 1.7202 % ||T1||/||T2|| : 6.4058 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 | | 0.969029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.040476 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.036812 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.038029 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.046656 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.045548 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.060928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6550 % Double Excitation Contribution (+/-): 0.3464 % / 0.9987 % ||T1||/||T2|| : 8.5644 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 | | 0.957267 | | 1 2 | 3 1 | 28 | | -0.234948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.053068 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.040928 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.047662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023195 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2639073054 7.1812830819 2 0.4735444163 12.8857990532 3 0.5883056859 16.0086120506 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.760112544384157 @@ 3 2 -112.550475433414022 @@ 3 3 -112.435714163891348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2049 % Double Excitation Contribution : 4.7951 % ||T1||/||T2|| : 4.4558 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 | | 0.952987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096566 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.116077 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.049669 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.052695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4585 % Double Excitation Contribution : 9.5415 % ||T1||/||T2|| : 3.0790 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 | | 0.916454 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.066977 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.139123 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.175232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190219 Printed all double excitations greater than 0.061779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1529 % Double Excitation Contribution : 4.8471 % ||T1||/||T2|| : 4.4307 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 | | 0.950227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.047399 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.100638 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.121843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044032 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1968660199 5.3569969065 2 0.3903181812 10.6210979933 3 0.5487372508 14.9319001613 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.827153829802072 @@ 3 2 -112.633701668524566 @@ 3 3 -112.475282598961826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0375 % Double Excitation Contribution (+/-): 0.2822 % / 0.6803 % ||T1||/||T2|| : 10.1440 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 | | 0.978167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039159 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029704 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.029841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6210 % Double Excitation Contribution (+/-): 0.6588 % / 1.7202 % ||T1||/||T2|| : 6.4058 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 | | 0.969029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.038029 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.040476 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.060928 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.046656 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.045548 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.036812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6550 % Double Excitation Contribution (+/-): 0.3464 % / 0.9987 % ||T1||/||T2|| : 8.5644 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 | | 0.957267 | | 1 3 | 3 1 | 30 | | -0.234948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.047662 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.053068 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.040928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023195 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2747846157 7.4772697538 2 0.2869518170 7.8083561434 3 0.8286109276 22.5476503102 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.749235234005937 @@ 4 2 -112.737068032695319 @@ 4 3 -112.195408922189571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6963 % Double Excitation Contribution : 5.3037 % ||T1||/||T2|| : 4.2255 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 | | 0.681248 | | 3 2 | 1 1 | 11 | | -0.681239 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.086431 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.086432 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.086432 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.086432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194624 Printed all double excitations greater than 0.046059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6295 % Double Excitation Contribution : 6.3705 % ||T1||/||T2|| : 3.8337 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 | | 0.677809 | | 3 2 | 1 1 | 11 | | 0.677806 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.099637 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.092468 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.092468 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.099638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193525 Printed all double excitations greater than 0.050480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0935 % Double Excitation Contribution : 9.9065 % ||T1||/||T2|| : 3.0157 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 | | 0.662678 | | 3 2 | 2 1 | 12 | | 0.662633 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.124875 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.123858 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.123866 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.124883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.189835 Printed all double excitations greater than 0.062949 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475780595 6.7369416979 2 0.2714338813 7.3860916329 3 0.8285448751 22.5458529326 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.776441790283485 @@ 4 2 -112.752585968396332 @@ 4 3 -112.195474974603854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.2644 % / 1.1338 % ||T1||/||T2|| : 8.3979 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 | | 0.694171 | | 3 2 | 1 1 | 11 | | 0.694149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040182 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.036552 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036559 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2604 % Double Excitation Contribution (+/-): 0.2929 % / 1.4467 % ||T1||/||T2|| : 7.5156 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 | | -0.693943 | | 3 2 | 1 1 | 11 | | 0.693953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.047493 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040184 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.040182 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.047496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9562 % Double Excitation Contribution (+/-): 0.7202 % / 2.3237 % ||T1||/||T2|| : 5.6439 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 | | 0.687717 | | 3 2 | 2 1 | 12 | | 0.687680 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.042104 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.061163 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.060632 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.042107 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.060636 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.061167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034893 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 : -113.0240198497423307 Iter. 1: Coupled cluster CCSD energy : -112.9819525560642290 Iter. 2: Coupled cluster CCSD energy : -112.9963853868753745 Iter. 3: Coupled cluster CCSD energy : -113.0011408259839243 Iter. 4: Coupled cluster CCSD energy : -113.0015697300593303 Iter. 5: Coupled cluster CCSD energy : -113.0015431455979495 Iter. 6: Coupled cluster CCSD energy : -113.0014554002280818 Iter. 7: Coupled cluster CCSD energy : -113.0014248310462932 Iter. 8: Coupled cluster CCSD energy : -113.0014209710807904 Iter. 9: Coupled cluster CCSD energy : -113.0014189613737301 Iter. 10: Coupled cluster CCSD energy : -113.0014193951887052 Iter. 11: Coupled cluster CCSD energy : -113.0014189535451123 Iter. 12: Coupled cluster CCSD energy : -113.0014189045657673 Iter. 13: Coupled cluster CCSD energy : -113.0014189032920768 CCSD energy converged to within 0.10D-07 is -113.001418903292 Final 2-norm of the CC vector function: 2.73469480D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6712892359 Total RSTAR energy: -113.0240198497 Total CCSD energy: -113.0014189033 +--------------------------------------------+ ! 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 0.2561349612 6.9697868375 2 0.4075435056 11.0898229121 3 0.5927466717 16.1294574237 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.745283942139423 @@ 1 2 -112.593875397729732 @@ 1 3 -112.408672231560359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2670 % Double Excitation Contribution : 6.7330 % ||T1||/||T2|| : 3.7218 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 | | 0.676070 | | 3 3 | 1 1 | 61 | | -0.676070 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.128522 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.128522 | | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.053194 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.053194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1835 % Double Excitation Contribution : 7.8165 % ||T1||/||T2|| : 3.4341 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 | | 0.319035 | | 1 1 | 3 5 | 47 | | -0.200208 | | 2 2 | 1 1 | 56 | | 0.610412 | | 3 3 | 1 1 | 61 | | 0.610412 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.118158 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.116130 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.118158 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.081717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192024 Printed all double excitations greater than 0.055916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3267 % Double Excitation Contribution : 11.6733 % ||T1||/||T2|| : 2.7507 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 | | 0.877305 | | 2 2 | 1 1 | 56 | | -0.202264 | | 3 3 | 1 1 | 61 | | -0.202264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.077002 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.082726 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.082726 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.114441 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.114441 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.070379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.187965 Printed all double excitations greater than 0.068332 -------------------------- 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 0.1922753938 5.2320796158 2 0.2253667113 6.1325401704 3 0.4967061456 13.5160617668 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.809143509455367 @@ 1 2 -112.776052191953312 @@ 1 3 -112.504712757712028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8215 % Double Excitation Contribution (+/-): 0.6189 % / 0.5597 % ||T1||/||T2|| : 9.1570 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 | | 0.692749 | | 3 3 | 1 1 | 61 | | 0.692749 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.1760 % / 1.3842 % ||T1||/||T2|| : 7.9432 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 | | 0.693440 | | 3 3 | 1 1 | 61 | | -0.693440 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.085704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1704 % Double Excitation Contribution (+/-): 0.2443 % / 1.5853 % ||T1||/||T2|| : 7.3250 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 | | 0.950217 | | 1 1 | 3 5 | 47 | | -0.264917 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.040957 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.040957 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.034307 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.027702 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.034307 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.027702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027053 ******************************************************************************* -------------------------- 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 0.2591384745 7.0515165935 2 0.4504409770 12.2571224883 3 0.5659468729 15.4001978018 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.742280428781257 @@ 2 2 -112.550977926318566 @@ 2 3 -112.435472030359080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6768 % Double Excitation Contribution : 5.3232 % ||T1||/||T2|| : 4.2173 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 | | 0.951198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.121060 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080729 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.052973 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.052075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9510 % Double Excitation Contribution : 29.0490 % ||T1||/||T2|| : 1.5628 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 | | 0.816373 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.397183 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.181623 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.228119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.168465 Printed all double excitations greater than 0.107794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2074 % Double Excitation Contribution : 14.7926 % ||T1||/||T2|| : 2.4000 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 | | 0.893399 | | 1 2 | 3 1 | 28 | | -0.206637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.137669 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.084373 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.086955 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.217477 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.105087 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.139459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.184616 Printed all double excitations greater than 0.076922 ******************************************************************************* -------------------------- 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 0.1893392175 5.1521821934 2 0.3846903449 10.4679567767 3 0.4999813510 13.6051846393 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.812079685793947 @@ 2 2 -112.616728558402528 @@ 2 3 -112.501437552314044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8221 % Double Excitation Contribution (+/-): 0.2007 % / 0.9772 % ||T1||/||T2|| : 9.1593 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 | | 0.975975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024573 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041119 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.021949 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5801 % Double Excitation Contribution (+/-): 0.3993 % / 3.0206 % ||T1||/||T2|| : 5.3142 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 | | 0.961236 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048331 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.045146 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.098637 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.083682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9720 % Double Excitation Contribution (+/-): 10.4913 % / 57.5366 % ||T1||/||T2|| : 0.6856 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 | | 0.488381 | | 1 2 | 3 1 | 28 | | -0.152924 | | 2 1 | 1 4 | 16 | | 0.193421 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.426859 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.292208 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.196232 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.541564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.113088 Printed all double excitations greater than 0.164958 ******************************************************************************* -------------------------- 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 0.2591384745 7.0515165935 2 0.4504409770 12.2571224883 3 0.5659468729 15.4001978018 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.742280428781257 @@ 3 2 -112.550977926318566 @@ 3 3 -112.435472030359080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6768 % Double Excitation Contribution : 5.3232 % ||T1||/||T2|| : 4.2173 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 | | 0.951198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080729 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.121060 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.052973 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.052075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9510 % Double Excitation Contribution : 29.0490 % ||T1||/||T2|| : 1.5628 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 | | 0.816373 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.181623 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.397183 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.228119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.168465 Printed all double excitations greater than 0.107794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2074 % Double Excitation Contribution : 14.7926 % ||T1||/||T2|| : 2.4000 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 | | 0.893399 | | 1 3 | 3 1 | 30 | | -0.206637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.084373 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.086955 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.137669 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.139459 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.105087 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.217477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.184616 Printed all double excitations greater than 0.076922 ******************************************************************************* -------------------------- 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 0.1893392175 5.1521821934 2 0.3846903449 10.4679567767 3 0.4999813510 13.6051846393 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.812079685793947 @@ 3 2 -112.616728558402528 @@ 3 3 -112.501437552314044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8221 % Double Excitation Contribution (+/-): 0.2007 % / 0.9772 % ||T1||/||T2|| : 9.1593 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 | | 0.975975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041119 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032061 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024573 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.021949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5801 % Double Excitation Contribution (+/-): 0.3993 % / 3.0206 % ||T1||/||T2|| : 5.3142 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 | | 0.961236 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048331 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.098637 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.045146 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.083682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9720 % Double Excitation Contribution (+/-): 10.4913 % / 57.5366 % ||T1||/||T2|| : 0.6856 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 | | 0.488381 | | 1 3 | 3 1 | 30 | | -0.152924 | | 3 1 | 1 4 | 16 | | 0.193421 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.426859 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.292208 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.541564 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.196232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.113088 Printed all double excitations greater than 0.164958 ******************************************************************************* -------------------------- 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 0.2521297848 6.8608004452 2 0.2561351061 6.9697907823 3 0.6092885758 16.5795855300 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.749289118481997 @@ 4 2 -112.745283797172675 @@ 4 3 -112.392130327524157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9038 % Double Excitation Contribution : 7.0962 % ||T1||/||T2|| : 3.6183 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 | | 0.674512 | | 3 2 | 1 1 | 11 | | -0.674512 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.107115 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.107115 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.107115 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.107115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192773 Printed all double excitations greater than 0.053277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0255 % Double Excitation Contribution : 9.9745 % ||T1||/||T2|| : 3.0043 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 | | 0.664218 | | 3 2 | 1 1 | 11 | | 0.664218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.132084 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.120459 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.120459 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.132084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.189764 Printed all double excitations greater than 0.063165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9144 % Double Excitation Contribution : 99.0856 % ||T1||/||T2|| : 0.0961 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 | | 0.030894 | | 3 2 | 1 1 | 11 | | 0.030894 | | 4 1 | 1 4 | 7 | | 0.020916 | | 4 1 | 1 5 | 9 | | -0.082004 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.214745 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.939657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.019125 Printed all double excitations greater than 0.199083 ******************************************************************************* -------------------------- 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 0.2253684629 6.1325878333 2 0.2437174469 6.6318890868 3 0.5621207129 15.2960826901 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.776050440372515 @@ 4 2 -112.757701456374022 @@ 4 3 -112.439298190427763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4399 % Double Excitation Contribution (+/-): 0.1760 % / 1.3841 % ||T1||/||T2|| : 7.9434 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 | | 0.693440 | | 3 2 | 1 1 | 11 | | 0.693440 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048235 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037461 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037461 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6927 % Double Excitation Contribution (+/-): 0.1821 % / 2.1252 % ||T1||/||T2|| : 6.5070 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 | | -0.691738 | | 3 2 | 1 1 | 11 | | 0.691738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061303 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044085 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.044085 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.061303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9505 % Double Excitation Contribution (+/-): 7.2044 % / 91.8451 % ||T1||/||T2|| : 0.0980 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 | | -0.067994 | | 3 2 | 1 1 | 11 | | 0.067994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.218904 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.252429 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.898702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.019498 Printed all double excitations greater than 0.199047 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 : -113.0014189032920768 Iter. 1: Coupled cluster CC3 energy : -113.0263940820756687 Iter. 2: Coupled cluster CC3 energy : -113.0228256153717012 Iter. 3: Coupled cluster CC3 energy : -113.0238996702148739 Iter. 4: Coupled cluster CC3 energy : -113.0242338687285297 Iter. 5: Coupled cluster CC3 energy : -113.0242292163041782 Iter. 6: Coupled cluster CC3 energy : -113.0242526481051328 Iter. 7: Coupled cluster CC3 energy : -113.0242526782399466 Iter. 8: Coupled cluster CC3 energy : -113.0242530540184731 Iter. 9: Coupled cluster CC3 energy : -113.0242530148087923 Iter. 10: Coupled cluster CC3 energy : -113.0242529818119266 Iter. 11: Coupled cluster CC3 energy : -113.0242529911782725 CC3 energy converged to within 0.10D-07 is -113.024252991178 Final 2-norm of the CC vector function: 1.82611200D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6712892359 Total RSTAR energy: -113.0014189033 Total CC3 energy: -113.0242529912 +--------------------------------------------+ ! 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= 0.592747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2606325785 7.0921732301 2 0.4036408201 10.9836254392 3 0.5282513902 14.3744515370 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.763620412718339 @@ 1 2 -112.620612171053921 @@ 1 3 -112.496001601020254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1788 % Double Excitation Contribution : 8.8212 % ||T1||/||T2|| : 3.2150 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 | | 0.668660 | | 3 3 | 1 1 | 61 | | -0.668660 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.152896 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.059500 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.152896 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.059500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190975 Printed all double excitations greater than 0.059401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9357 % Double Excitation Contribution : 14.0643 % ||T1||/||T2|| : 2.4719 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 | | 0.322200 | | 1 1 | 3 5 | 47 | | -0.196074 | | 2 2 | 1 1 | 56 | | 0.584265 | | 3 3 | 1 1 | 61 | | 0.584265 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.164433 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.177845 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.164433 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.124258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.185403 Printed all double excitations greater than 0.075005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5602 % Double Excitation Contribution : 98.4398 % ||T1||/||T2|| : 0.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 4 | 38 | | 0.030801 | | 1 1 | 5 5 | 49 | | -0.089599 | | 2 2 | 1 1 | 56 | | 0.056915 | | 3 3 | 1 1 | 61 | | -0.056915 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.635435 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.635435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9072 Printed all single excitations greater than 0.024981 Printed all double excitations greater than 0.198434 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= 0.528251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260903 7.099518 2 0.403187 10.971269 3 0.530566 14.437428 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= 0.530566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260899 7.099427 2 0.403202 10.971680 3 0.530483 14.435170 Converged root to diff. 0.000083 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.493770234035736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3024 % Double Excitation Contribution : 8.6976 % ||T1||/||T2|| : 3.2400 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 | | 0.669123 | | 3 3 | 1 1 | 61 | | -0.669123 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.151388 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.151388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.191105 Printed all double excitations greater than 0.058983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4169 % Double Excitation Contribution : 13.5831 % ||T1||/||T2|| : 2.5223 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 | | 0.320228 | | 1 1 | 3 5 | 47 | | -0.195817 | | 2 2 | 1 1 | 56 | | 0.586954 | | 3 3 | 1 1 | 61 | | 0.586954 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.161372 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.172108 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.161372 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.123184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.185921 Printed all double excitations greater than 0.073710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5557 % Double Excitation Contribution : 98.4443 % ||T1||/||T2|| : 0.1257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 4 | 38 | | 0.030822 | | 1 1 | 5 5 | 49 | | -0.090153 | | 2 2 | 1 1 | 56 | | 0.056282 | | 3 3 | 1 1 | 61 | | -0.056282 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.635750 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.635750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.024946 Printed all double excitations greater than 0.198438 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= 0.403202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261387 7.112710 2 0.402637 10.956323 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= 0.402637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261388 7.112729 2 0.402636 10.956273 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.621617339904745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5104 % Double Excitation Contribution : 8.4896 % ||T1||/||T2|| : 3.2832 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 | | 0.669900 | | 3 3 | 1 1 | 61 | | -0.669900 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148832 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.148832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2031 % Double Excitation Contribution : 12.7969 % ||T1||/||T2|| : 2.6104 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 | | 0.317150 | | 1 1 | 3 5 | 47 | | -0.195423 | | 2 2 | 1 1 | 56 | | 0.591261 | | 3 3 | 1 1 | 61 | | 0.591261 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.156187 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.162736 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.156187 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.121016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.186765 Printed all double excitations greater than 0.071545 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261887 7.126296 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261886 7.126280 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 -112.762367012002713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7065 % Double Excitation Contribution : 8.2935 % ||T1||/||T2|| : 3.3253 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 | | 0.670631 | | 3 3 | 1 1 | 61 | | -0.670631 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.146413 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.146413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.191527 Printed all double excitations greater than 0.057597 -------------------------- 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= 0.496706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035478077 5.5388175994 2 0.2340290922 6.3682555440 3 0.4860818509 13.2269600031 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.820705183515955 @@ 1 2 -112.790223898984706 @@ 1 3 -112.538171140248835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3574 % Double Excitation Contribution (+/-): 1.0181 % / 0.6245 % ||T1||/||T2|| : 7.7381 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 | | 0.691372 | | 3 3 | 1 1 | 61 | | 0.691372 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.083156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7914 % Double Excitation Contribution (+/-): 0.1880 % / 2.0206 % ||T1||/||T2|| : 6.6541 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 | | 0.691333 | | 3 3 | 1 1 | 61 | | -0.691333 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.111019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5269 % Double Excitation Contribution (+/-): 0.2927 % / 2.1804 % ||T1||/||T2|| : 6.2797 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 | | 0.948814 | | 1 1 | 3 5 | 47 | | -0.253416 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046768 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046768 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.046605 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.036318 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.046605 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.036318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031452 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= 0.486082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203526 5.538229 2 0.234033 6.368369 3 0.486163 13.229176 Converged root to diff. -0.000081 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.538089688825593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3630 % Double Excitation Contribution (+/-): 1.0129 % / 0.6241 % ||T1||/||T2|| : 7.7516 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 | | 0.691392 | | 3 3 | 1 1 | 61 | | 0.691392 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7984 % Double Excitation Contribution (+/-): 0.1878 % / 2.0138 % ||T1||/||T2|| : 6.6650 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 | | 0.691359 | | 3 3 | 1 1 | 61 | | -0.691359 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.110761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5285 % Double Excitation Contribution (+/-): 0.2923 % / 2.1792 % ||T1||/||T2|| : 6.2818 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 | | 0.948822 | | 1 1 | 3 5 | 47 | | -0.253446 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046732 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046732 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.046593 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.036311 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.046593 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.036311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031442 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= 0.234033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203058 5.525481 2 0.234131 6.371016 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.790122459557551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4667 % Double Excitation Contribution (+/-): 0.9131 % / 0.6201 % ||T1||/||T2|| : 8.0138 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 | | 0.691761 | | 3 3 | 1 1 | 61 | | 0.691761 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.077418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9348 % Double Excitation Contribution (+/-): 0.1866 % / 1.8786 % ||T1||/||T2|| : 6.8864 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 | | 0.691859 | | 3 3 | 1 1 | 61 | | -0.691859 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.105372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028741 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203014 5.524285 Converged root to diff. 0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.821239247493025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4764 % Double Excitation Contribution (+/-): 0.9039 % / 0.6197 % ||T1||/||T2|| : 8.0396 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 | | 0.691794 | | 3 3 | 1 1 | 61 | | 0.691794 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.076900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024687 ******************************************************************************* -------------------------- 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= 0.565947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2560236577 6.9667581159 2 0.4200839710 11.4310663357 3 0.5338869894 14.5278039945 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.768229333502163 @@ 2 2 -112.604169020163297 @@ 2 3 -112.490366001732838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8336 % Double Excitation Contribution : 7.1664 % ||T1||/||T2|| : 3.5992 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 | | 0.945906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.151178 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.106811 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.058733 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.056067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192700 Printed all double excitations greater than 0.053540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9013 % Double Excitation Contribution : 49.0987 % ||T1||/||T2|| : 1.0182 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 | | 0.697842 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.519245 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.255394 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.318070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.142690 Printed all double excitations greater than 0.140141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4715 % Double Excitation Contribution : 73.5285 % ||T1||/||T2|| : 0.6000 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 | | 0.322358 | | 2 1 | 1 4 | 16 | | -0.375366 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.579395 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.531554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.102901 Printed all double excitations greater than 0.171497 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= 0.533887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256221 6.972117 2 0.420770 11.449721 3 0.534841 14.553770 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= 0.534841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256215 6.971962 2 0.420747 11.449110 3 0.534819 14.553176 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.489433587691181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8790 % Double Excitation Contribution : 7.1210 % ||T1||/||T2|| : 3.6115 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 | | 0.946063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.150471 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.106111 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.058654 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.056035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192748 Printed all double excitations greater than 0.053370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1929 % Double Excitation Contribution : 48.8071 % ||T1||/||T2|| : 1.0242 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 | | 0.699743 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.517668 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.253649 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.317721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.143098 Printed all double excitations greater than 0.139724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7434 % Double Excitation Contribution : 73.2566 % ||T1||/||T2|| : 0.6042 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 | | 0.330309 | | 2 1 | 1 4 | 16 | | -0.371881 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.578552 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.528934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.103428 Printed all double excitations greater than 0.171180 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= 0.420747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256884 6.990157 2 0.422999 11.510385 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= 0.422999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256871 6.989817 2 0.422954 11.509154 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.601299351660231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0206 % Double Excitation Contribution : 6.9794 % ||T1||/||T2|| : 3.6507 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 | | 0.946538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.148246 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.103918 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.058407 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.055935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192894 Printed all double excitations greater than 0.052837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1554 % Double Excitation Contribution : 47.8446 % ||T1||/||T2|| : 1.0441 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 | | 0.705939 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.512447 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.248220 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.316039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.144437 Printed all double excitations greater than 0.138340 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257758 7.013960 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257754 7.013849 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.766498783300406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1934 % Double Excitation Contribution : 6.8066 % ||T1||/||T2|| : 3.7002 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 | | 0.947109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.145485 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.101256 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.058067 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.055778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193073 Printed all double excitations greater than 0.052179 ******************************************************************************* -------------------------- 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= 0.499981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855430037 5.0488819602 2 0.3752707135 10.2116355674 3 0.4380475623 11.9198805207 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.838709987513027 @@ 2 2 -112.648982277693122 @@ 2 3 -112.586205428850263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3502 % Double Excitation Contribution (+/-): 0.2858 % / 1.3641 % ||T1||/||T2|| : 7.7209 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 | | 0.972960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032897 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.051999 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.028770 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.028135 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8003 % Double Excitation Contribution (+/-): 1.3126 % / 7.8871 % ||T1||/||T2|| : 3.1416 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 | | 0.923563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.078942 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.098546 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.166453 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.167560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190578 Printed all double excitations greater than 0.060662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4835 % Double Excitation Contribution (+/-): 11.5742 % / 60.9423 % ||T1||/||T2|| : 0.6156 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 | | 0.133788 | | 2 1 | 1 4 | 16 | | 0.474943 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.470219 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.311983 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.556366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.104849 Printed all double excitations greater than 0.170313 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= 0.438048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186011 5.061606 2 0.375901 10.228783 3 0.439670 11.964040 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= 0.439670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186000 5.061329 2 0.375887 10.228409 3 0.439631 11.962968 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.584621988796201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3653 % Double Excitation Contribution (+/-): 0.2830 % / 1.3517 % ||T1||/||T2|| : 7.7571 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 | | 0.973111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032567 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.051635 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.028624 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027989 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1073 % Double Excitation Contribution (+/-): 1.2456 % / 7.6471 % ||T1||/||T2|| : 3.2008 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 | | 0.925869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.077361 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.095702 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.163552 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.164765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9409 % Double Excitation Contribution (+/-): 11.6961 % / 61.3630 % ||T1||/||T2|| : 0.6073 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 | | 0.136957 | | 2 1 | 1 4 | 16 | | 0.468077 | | 2 1 | 1 5 | 21 | | 0.104713 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.469892 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.313665 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.559381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.103809 Printed all double excitations greater than 0.170949 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= 0.375887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186453 5.073642 2 0.376492 10.244875 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= 0.376492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186450 5.073558 2 0.376495 10.244954 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.647757833738780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.2805 % / 1.3396 % ||T1||/||T2|| : 7.7927 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 | | 0.973257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032253 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.051278 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.028470 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027842 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3941 % Double Excitation Contribution (+/-): 1.1856 % / 7.4203 % ||T1||/||T2|| : 3.2588 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 | | 0.927988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.075875 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.093083 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.160833 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.162018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058672 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187650 5.106222 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187645 5.106089 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.836607667738605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4193 % Double Excitation Contribution (+/-): 0.2739 % / 1.3068 % ||T1||/||T2|| : 7.8907 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 | | 0.973629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.031442 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.050337 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.028022 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027433 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025145 ******************************************************************************* -------------------------- 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= 0.565947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2560236577 6.9667581159 2 0.4200839710 11.4310663357 3 0.5338869894 14.5278039945 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.768229333502177 @@ 3 2 -112.604169020163297 @@ 3 3 -112.490366001732838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8336 % Double Excitation Contribution : 7.1664 % ||T1||/||T2|| : 3.5992 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 | | 0.945906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.106811 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.151178 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.058733 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.056067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192700 Printed all double excitations greater than 0.053540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9013 % Double Excitation Contribution : 49.0987 % ||T1||/||T2|| : 1.0182 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 | | 0.697842 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.255394 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.519245 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.318070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.142690 Printed all double excitations greater than 0.140141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4715 % Double Excitation Contribution : 73.5285 % ||T1||/||T2|| : 0.6000 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 | | 0.322358 | | 3 1 | 1 4 | 16 | | -0.375366 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.531554 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.579395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.102901 Printed all double excitations greater than 0.171497 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= 0.533887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256221 6.972117 2 0.420770 11.449721 3 0.534841 14.553770 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= 0.534841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256215 6.971962 2 0.420747 11.449110 3 0.534819 14.553176 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.489433587691181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8790 % Double Excitation Contribution : 7.1210 % ||T1||/||T2|| : 3.6115 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 | | 0.946063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.106111 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.150471 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.058654 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.056035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192748 Printed all double excitations greater than 0.053370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1929 % Double Excitation Contribution : 48.8071 % ||T1||/||T2|| : 1.0242 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 | | 0.699743 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.253649 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.517668 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.317721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.143098 Printed all double excitations greater than 0.139724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7434 % Double Excitation Contribution : 73.2566 % ||T1||/||T2|| : 0.6042 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 | | 0.330309 | | 3 1 | 1 4 | 16 | | -0.371881 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.528934 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.578552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.103428 Printed all double excitations greater than 0.171180 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= 0.420747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256884 6.990157 2 0.422999 11.510385 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= 0.422999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256871 6.989817 2 0.422954 11.509154 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.601299351660231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0206 % Double Excitation Contribution : 6.9794 % ||T1||/||T2|| : 3.6507 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 | | 0.946538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.103918 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.148246 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.058407 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.055935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192894 Printed all double excitations greater than 0.052837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1554 % Double Excitation Contribution : 47.8446 % ||T1||/||T2|| : 1.0441 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 | | 0.705939 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.248220 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.512447 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.316039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.144437 Printed all double excitations greater than 0.138340 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257758 7.013960 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257754 7.013849 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.766498783300406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1934 % Double Excitation Contribution : 6.8066 % ||T1||/||T2|| : 3.7002 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 | | 0.947109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.101256 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.145485 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.058067 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.055778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193073 Printed all double excitations greater than 0.052179 ******************************************************************************* -------------------------- 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= 0.499981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855430037 5.0488819602 2 0.3752707135 10.2116355674 3 0.4380475623 11.9198805207 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.838709987513027 @@ 3 2 -112.648982277693108 @@ 3 3 -112.586205428850263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3502 % Double Excitation Contribution (+/-): 0.2858 % / 1.3641 % ||T1||/||T2|| : 7.7209 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 | | 0.972960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.051999 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.028770 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045950 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032897 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.028135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8003 % Double Excitation Contribution (+/-): 1.3126 % / 7.8871 % ||T1||/||T2|| : 3.1416 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 | | 0.923563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.078942 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.166453 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.098546 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.167560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190578 Printed all double excitations greater than 0.060662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4835 % Double Excitation Contribution (+/-): 11.5742 % / 60.9423 % ||T1||/||T2|| : 0.6156 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 | | 0.133788 | | 3 1 | 1 4 | 16 | | 0.474943 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.470219 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.311983 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.556366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.104849 Printed all double excitations greater than 0.170313 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= 0.438048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186011 5.061606 2 0.375901 10.228783 3 0.439670 11.964040 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= 0.439670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186000 5.061329 2 0.375887 10.228409 3 0.439631 11.962968 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.584621988796201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3653 % Double Excitation Contribution (+/-): 0.2830 % / 1.3517 % ||T1||/||T2|| : 7.7571 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 | | 0.973111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.051635 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.028624 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045585 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032567 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1073 % Double Excitation Contribution (+/-): 1.2456 % / 7.6471 % ||T1||/||T2|| : 3.2008 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 | | 0.925869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.077361 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.163552 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.095702 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.164765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9409 % Double Excitation Contribution (+/-): 11.6961 % / 61.3630 % ||T1||/||T2|| : 0.6073 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 | | 0.136957 | | 3 1 | 1 4 | 16 | | 0.468077 | | 3 1 | 1 5 | 21 | | 0.104713 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.469892 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.313665 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.559381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.103809 Printed all double excitations greater than 0.170949 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= 0.375887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186453 5.073642 2 0.376492 10.244875 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= 0.376492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186450 5.073558 2 0.376495 10.244954 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.647757833738780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.2805 % / 1.3396 % ||T1||/||T2|| : 7.7927 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 | | 0.973257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.051278 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.028470 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045227 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032253 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3941 % Double Excitation Contribution (+/-): 1.1856 % / 7.4203 % ||T1||/||T2|| : 3.2588 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 | | 0.927988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.075875 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.160833 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.093083 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.162018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058672 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187650 5.106222 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187645 5.106089 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.836607667738605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4193 % Double Excitation Contribution (+/-): 0.2739 % / 1.3068 % ||T1||/||T2|| : 7.8907 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 | | 0.973629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.050337 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.028022 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044234 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.031442 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025145 ******************************************************************************* -------------------------- 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= 0.609289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2572283227 6.9995387200 2 0.2605612999 7.0902336412 3 0.5276357423 14.3576989063 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.767024668428903 @@ 4 2 -112.763691691301545 @@ 4 3 -112.496617248888981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7310 % Double Excitation Contribution : 10.2690 % ||T1||/||T2|| : 2.9560 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 | | 0.663029 | | 3 2 | 1 1 | 11 | | -0.663029 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.135051 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.135051 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.135051 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.135051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.189453 Printed all double excitations greater than 0.064091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7230 % Double Excitation Contribution : 13.2770 % ||T1||/||T2|| : 2.5557 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 | | 0.652114 | | 3 2 | 1 1 | 11 | | 0.652114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.156160 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.142927 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.142927 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.156160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.186250 Printed all double excitations greater than 0.072875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8441 % Double Excitation Contribution : 99.1559 % ||T1||/||T2|| : 0.0923 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 | | 0.041975 | | 3 2 | 1 1 | 11 | | 0.041975 | | 4 1 | 1 4 | 7 | | 0.022646 | | 4 1 | 1 5 | 9 | | -0.065768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.202074 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.934317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.018375 Printed all double excitations greater than 0.199154 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= 0.527636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257443 7.005394 2 0.260905 7.099592 3 0.530587 14.438009 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= 0.530587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257431 7.005055 2 0.260889 7.099164 3 0.530484 14.435204 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= 0.530484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257431 7.005066 2 0.260890 7.099178 3 0.530488 14.435302 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.493765372902871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9687 % Double Excitation Contribution : 10.0313 % ||T1||/||T2|| : 2.9948 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 | | 0.663919 | | 3 2 | 1 1 | 11 | | -0.663919 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.133050 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.133050 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.133050 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.133050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.189704 Printed all double excitations greater than 0.063344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9699 % Double Excitation Contribution : 13.0301 % ||T1||/||T2|| : 2.5835 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 | | 0.653055 | | 3 2 | 1 1 | 11 | | 0.653055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.154349 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.141224 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.141224 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.154349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.186515 Printed all double excitations greater than 0.072194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8405 % Double Excitation Contribution : 99.1595 % ||T1||/||T2|| : 0.0921 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 | | 0.041370 | | 3 2 | 1 1 | 11 | | 0.041370 | | 4 1 | 1 4 | 7 | | 0.022653 | | 4 1 | 1 5 | 9 | | -0.066263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.203637 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.934562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.018336 Printed all double excitations greater than 0.199158 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= 0.260890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258109 7.023496 2 0.261885 7.126265 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= 0.261885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258106 7.023412 2 0.261882 7.126160 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.762371426028054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5849 % Double Excitation Contribution : 9.4151 % ||T1||/||T2|| : 3.1018 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 | | 0.666218 | | 3 2 | 1 1 | 11 | | -0.666218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.127776 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.127776 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127776 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.127776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190352 Printed all double excitations greater than 0.061368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6208 % Double Excitation Contribution : 12.3792 % ||T1||/||T2|| : 2.6605 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 | | 0.655521 | | 3 2 | 1 1 | 11 | | 0.655521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.149525 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.136694 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.136694 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.149525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.187212 Printed all double excitations greater than 0.070368 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258114 7.023650 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.766138582038650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5886 % Double Excitation Contribution : 9.4114 % ||T1||/||T2|| : 3.1025 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 | | 0.666231 | | 3 2 | 1 1 | 11 | | -0.666231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.127744 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.127744 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127744 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.127744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061356 ******************************************************************************* -------------------------- 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= 0.562121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340350219 6.3684168986 2 0.2493276282 6.7845498862 3 0.4770504528 12.9812031593 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.790217969312138 @@ 4 2 -112.774925362938902 @@ 4 3 -112.547202538356174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7448 % Double Excitation Contribution (+/-): 0.1881 % / 2.0670 % ||T1||/||T2|| : 6.5835 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 | | 0.691162 | | 3 2 | 1 1 | 11 | | 0.691162 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.063356 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049473 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049473 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.063356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8101 % Double Excitation Contribution (+/-): 0.2049 % / 2.9851 % ||T1||/||T2|| : 5.5090 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 | | -0.688792 | | 3 2 | 1 1 | 11 | | 0.688792 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.075753 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.054745 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.054745 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.075753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5793 % Double Excitation Contribution (+/-): 7.9068 % / 90.5139 % ||T1||/||T2|| : 0.1267 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 | | -0.087641 | | 3 2 | 1 1 | 11 | | 0.087641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.212704 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.266947 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.884636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.025134 Printed all double excitations greater than 0.198414 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= 0.477050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234033 6.368369 2 0.249555 6.790747 3 0.480257 13.068454 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= 0.480257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234047 6.368734 2 0.249550 6.790600 3 0.480140 13.065283 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= 0.480140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234046 6.368721 2 0.249550 6.790590 3 0.480145 13.065399 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.544108415018314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8045 % Double Excitation Contribution (+/-): 0.1877 % / 2.0078 % ||T1||/||T2|| : 6.6744 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 | | 0.691381 | | 3 2 | 1 1 | 11 | | 0.691381 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062157 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048373 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048373 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.062157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8817 % Double Excitation Contribution (+/-): 0.2039 % / 2.9143 % ||T1||/||T2|| : 5.5740 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 | | -0.689058 | | 3 2 | 1 1 | 11 | | 0.689058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074604 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053730 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.053730 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.074604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5418 % Double Excitation Contribution (+/-): 7.8947 % / 90.5635 % ||T1||/||T2|| : 0.1251 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 | | -0.086602 | | 3 2 | 1 1 | 11 | | 0.086602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.213892 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.266695 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.885215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.024834 Printed all double excitations greater than 0.198452 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= 0.249550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234121 6.370762 2 0.250131 6.806413 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= 0.250131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234123 6.370810 2 0.250132 6.806451 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.774120526467399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9279 % Double Excitation Contribution (+/-): 0.1867 % / 1.8854 % ||T1||/||T2|| : 6.8745 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 | | 0.691834 | | 3 2 | 1 1 | 11 | | 0.691834 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059609 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.046041 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046041 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0379 % Double Excitation Contribution (+/-): 0.2018 % / 2.7603 % ||T1||/||T2|| : 5.7236 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 | | -0.689630 | | 3 2 | 1 1 | 11 | | 0.689630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.072049 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051494 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.051494 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.072049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034421 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234124 6.370845 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.790128737107253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9344 % Double Excitation Contribution (+/-): 0.1867 % / 1.8789 % ||T1||/||T2|| : 6.8857 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 | | 0.691857 | | 3 2 | 1 1 | 11 | | 0.691857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059475 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.045910 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.045910 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028744 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6712892359 Total MP2 energy: -113.0039369539 Total CC2 energy: -113.0240198497 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2869511 | 7.80834 | 62978.488 | 95.58 | | ^1A1 | 2 | 0.3853060 | 10.48471 | 84564.881 | 92.08 | | ^1A1 | 3 | 0.5856769 | 15.93708 | 128541.213 | 94.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2160190 | 5.87818 | 47410.701 | 98.81 | | ^3A1 | 2 | 0.2475818 | 6.73704 | 54337.934 | 98.60 | | ^3A1 | 3 | 0.4996129 | 13.59516 | 109652.367 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2639073 | 7.18128 | 57920.958 | 95.20 | | ^1B1 | 2 | 0.4735444 | 12.88580 | 103930.985 | 90.46 | | ^1B1 | 3 | 0.5883057 | 16.00861 | 129118.172 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1968660 | 5.35700 | 43207.097 | 99.04 | | ^3B1 | 2 | 0.3903182 | 10.62110 | 85664.938 | 97.62 | | ^3B1 | 3 | 0.5487373 | 14.93190 | 120433.905 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2639073 | 7.18128 | 57920.958 | 95.20 | | ^1B2 | 2 | 0.4735444 | 12.88580 | 103930.985 | 90.46 | | ^1B2 | 3 | 0.5883057 | 16.00861 | 129118.172 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1968660 | 5.35700 | 43207.097 | 99.04 | | ^3B2 | 2 | 0.3903182 | 10.62110 | 85664.938 | 97.62 | | ^3B2 | 3 | 0.5487373 | 14.93190 | 120433.905 | 98.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2747846 | 7.47727 | 60308.252 | 94.70 | | ^1A2 | 2 | 0.2869518 | 7.80836 | 62978.644 | 93.63 | | ^1A2 | 3 | 0.8286109 | 22.54765 | 181859.076 | 90.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2475781 | 6.73694 | 54337.103 | 98.60 | | ^3A2 | 2 | 0.2714339 | 7.38609 | 59572.850 | 98.26 | | ^3A2 | 3 | 0.8285449 | 22.54585 | 181844.579 | 96.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7370687399 2 ^1A1 -112.6387138960 3 ^1A1 -112.4383429830 1 ^3A1 -112.8080008007 2 ^3A1 -112.7764380013 3 ^3A1 -112.5244069003 1 ^1B1 -112.7601125444 2 ^1B1 -112.5504754334 3 ^1B1 -112.4357141639 1 ^3B1 -112.8271538298 2 ^3B1 -112.6337016685 3 ^3B1 -112.4752825990 1 ^1B2 -112.7601125444 2 ^1B2 -112.5504754334 3 ^1B2 -112.4357141639 1 ^3B2 -112.8271538298 2 ^3B2 -112.6337016685 3 ^3B2 -112.4752825990 1 ^1A2 -112.7492352340 2 ^1A2 -112.7370680327 3 ^1A2 -112.1954089222 1 ^3A2 -112.7764417903 2 ^3A2 -112.7525859684 3 ^3A2 -112.1954749746 Total SCF energy: -112.6712892359 Total RSTAR energy: -113.0240198497 Total CCSD energy: -113.0014189033 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2561350 | 6.96979 | 56215.126 | 93.27 | | ^1A1 | 2 | 0.4075435 | 11.08982 | 89445.460 | 92.18 | | ^1A1 | 3 | 0.5927467 | 16.12946 | 130092.856 | 88.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1922754 | 5.23208 | 42199.571 | 98.82 | | ^3A1 | 2 | 0.2253667 | 6.13254 | 49462.275 | 98.44 | | ^3A1 | 3 | 0.4967061 | 13.51606 | 109014.397 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2591385 | 7.05152 | 56874.321 | 94.68 | | ^1B1 | 2 | 0.4504410 | 12.25712 | 98860.366 | 70.95 | | ^1B1 | 3 | 0.5659469 | 15.40020 | 124210.980 | 85.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1893392 | 5.15218 | 41555.155 | 98.82 | | ^3B1 | 2 | 0.3846903 | 10.46796 | 84429.771 | 96.58 | | ^3B1 | 3 | 0.4999814 | 13.60518 | 109733.222 | 31.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2591385 | 7.05152 | 56874.321 | 94.68 | | ^1B2 | 2 | 0.4504410 | 12.25712 | 98860.366 | 70.95 | | ^1B2 | 3 | 0.5659469 | 15.40020 | 124210.980 | 85.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1893392 | 5.15218 | 41555.155 | 98.82 | | ^3B2 | 2 | 0.3846903 | 10.46796 | 84429.771 | 96.58 | | ^3B2 | 3 | 0.4999814 | 13.60518 | 109733.222 | 31.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2521298 | 6.86080 | 55336.091 | 92.90 | | ^1A2 | 2 | 0.2561351 | 6.96979 | 56215.157 | 90.03 | | ^1A2 | 3 | 0.6092886 | 16.57959 | 133723.384 | 0.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2253685 | 6.13259 | 49462.660 | 98.44 | | ^3A2 | 2 | 0.2437174 | 6.63189 | 53489.796 | 97.69 | | ^3A2 | 3 | 0.5621207 | 15.29608 | 123371.235 | 0.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7452839421 2 ^1A1 -112.5938753977 3 ^1A1 -112.4086722316 1 ^3A1 -112.8091435095 2 ^3A1 -112.7760521920 3 ^3A1 -112.5047127577 1 ^1B1 -112.7422804288 2 ^1B1 -112.5509779263 3 ^1B1 -112.4354720304 1 ^3B1 -112.8120796858 2 ^3B1 -112.6167285584 3 ^3B1 -112.5014375523 1 ^1B2 -112.7422804288 2 ^1B2 -112.5509779263 3 ^1B2 -112.4354720304 1 ^3B2 -112.8120796858 2 ^3B2 -112.6167285584 3 ^3B2 -112.5014375523 1 ^1A2 -112.7492891185 2 ^1A2 -112.7452837972 3 ^1A2 -112.3921303275 1 ^3A2 -112.7760504404 2 ^3A2 -112.7577014564 3 ^3A2 -112.4392981904 Total SCF energy: -112.6712892359 Total RSTAR energy: -113.0014189033 Total CC3 energy: -113.0242529912 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2618860 | 7.12628 | 57477.328 | 91.71 | | ^1A1 | 2 | 0.4026357 | 10.95627 | 88368.310 | 87.20 | | ^1A1 | 3 | 0.5304828 | 14.43517 | 116427.506 | 1.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2030137 | 5.52428 | 44556.366 | 98.48 | | ^3A1 | 2 | 0.2341305 | 6.37102 | 51385.712 | 97.93 | | ^3A1 | 3 | 0.4861633 | 13.22918 | 106700.511 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2577542 | 7.01385 | 56570.509 | 93.19 | | ^1B1 | 2 | 0.4229536 | 11.50915 | 92827.593 | 52.16 | | ^1B1 | 3 | 0.5348194 | 14.55318 | 117379.290 | 26.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1876453 | 5.10609 | 41183.388 | 98.42 | | ^3B1 | 2 | 0.3764952 | 10.24495 | 82631.135 | 91.39 | | ^3B1 | 3 | 0.4396310 | 11.96297 | 96487.851 | 26.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2577542 | 7.01385 | 56570.509 | 93.19 | | ^1B2 | 2 | 0.4229536 | 11.50915 | 92827.593 | 52.16 | | ^1B2 | 3 | 0.5348194 | 14.55318 | 117379.290 | 26.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1876453 | 5.10609 | 41183.388 | 98.42 | | ^3B2 | 2 | 0.3764952 | 10.24495 | 82631.135 | 91.39 | | ^3B2 | 3 | 0.4396310 | 11.96297 | 96487.851 | 26.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2581144 | 7.02365 | 56649.564 | 90.59 | | ^1A2 | 2 | 0.2618816 | 7.12616 | 57476.359 | 87.62 | | ^1A2 | 3 | 0.5304876 | 14.43530 | 116428.573 | 0.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2341243 | 6.37085 | 51384.334 | 97.93 | | ^3A2 | 2 | 0.2501325 | 6.80645 | 54897.730 | 97.04 | | ^3A2 | 3 | 0.4801446 | 13.06540 | 105379.553 | 1.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7623670120 2 ^1A1 -112.6216173399 3 ^1A1 -112.4937702340 1 ^3A1 -112.8212392475 2 ^3A1 -112.7901224596 3 ^3A1 -112.5380896888 1 ^1B1 -112.7664987833 2 ^1B1 -112.6012993517 3 ^1B1 -112.4894335877 1 ^3B1 -112.8366076677 2 ^3B1 -112.6477578337 3 ^3B1 -112.5846219888 1 ^1B2 -112.7664987833 2 ^1B2 -112.6012993517 3 ^1B2 -112.4894335877 1 ^3B2 -112.8366076677 2 ^3B2 -112.6477578337 3 ^3B2 -112.5846219888 1 ^1A2 -112.7661385820 2 ^1A2 -112.7623714260 3 ^1A2 -112.4937653729 1 ^3A2 -112.7901287371 2 ^3A2 -112.7741205265 3 ^3A2 -112.5441084150 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1800.138 237.929 Date and time (Linux) : Wed Oct 9 14:40:57 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 30 minutes 0 seconds Total wall time used in DALTON: 3 minutes 58 seconds Date and time (Linux) : Wed Oct 9 14:40:57 2019 Host name : nazare072.cluster