************************************************************************ *************** 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 14:40:22 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *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 2.400 ******************************************************************* *********** 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 1.02875826 Isotope 1 6 : 0.00000000 0.00000000 -1.37124174 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 -1.3712417416 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.058820 0.000000 1.000000 0.000000 IC 11.058820 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 45699.18 MHz ( 1.524361 cm-1) @ Nuclear repulsion energy : 20.000000000000 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 0.00261562 0.00664824 0.02217613 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: 0.09 seconds Total wall time used in HERMIT: 0.05 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 -20.683928 -11.344074 -1.516637 -0.802343 -0.479996 -0.177921 Huckel EWMO eigenvalues for symmetry : 2 -0.691926 -0.331174 Huckel EWMO eigenvalues for symmetry : 3 -0.691926 -0.331174 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:40:22 2019 Host name : nazare070.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 -Implicit frozen core calculation -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 -112.495601515 1.82D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.006765 @ MULPOP C 0.40; O -0.40; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.684086338 5.11D-01 -1.88D-01 5 1 1 0 Virial theorem: -V/T = 2.008957 @ MULPOP C 0.05; O -0.05; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.696506989 2.99D-01 -1.24D-02 5 1 1 0 Virial theorem: -V/T = 2.004093 @ MULPOP C 0.29; O -0.29; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.700559356 4.70D-02 -4.05D-03 5 1 1 0 Virial theorem: -V/T = 2.006997 @ MULPOP C 0.23; O -0.23; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.700815885 1.20D-02 -2.57D-04 5 1 1 0 Virial theorem: -V/T = 2.006807 @ MULPOP C 0.23; O -0.23; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.700839477 5.95D-03 -2.36D-05 5 1 1 0 Virial theorem: -V/T = 2.006771 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 7 -112.700843184 8.42D-04 -3.71D-06 5 1 1 0 Virial theorem: -V/T = 2.006789 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 8 -112.700843284 7.60D-05 -9.99D-08 5 1 1 0 Virial theorem: -V/T = 2.006792 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 9 -112.700843285 5.70D-06 -7.98D-10 5 1 1 0 Virial theorem: -V/T = 2.006791 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 10 -112.700843285 6.97D-07 -4.09D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.700843284873 6.97D-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 -20.67043689 -11.42294920 -1.43044073 -0.79147396 -0.55948786 0.36402091 0.62991331 0.80399377 1.08330655 1.33843472 1.82362587 2.04072955 2.62979864 2.92843025 3.67842575 5.93539795 2 B1 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874 3.29565785 3 B2 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874 3.29565785 4 A2 1.33843472 2.92843025 E(LUMO) : 0.09994993 au (symmetry 3) - E(HOMO) : -0.55948786 au (symmetry 1) ------------------------------------------ gap : 0.65943779 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.700843284873 @ Nuclear repulsion: 20.000000000000 @ Electronic energy: -132.700843284873 @ Final gradient norm: 0.000000696804 Date and time (Linux) : Wed Oct 9 14:40:22 2019 Host name : nazare070.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 1.0002 -0.0074 0.0159 -0.0045 -0.0786 0.5726 2 C :s 0.0004 0.0028 0.3866 0.7444 0.5307 -0.0858 2.4541 3 C :s 0.0010 0.0021 -0.1442 -0.1864 0.2117 1.4996 -3.3865 4 C :pz 0.0001 0.0039 0.2625 0.1216 -0.6901 0.1946 -0.5859 5 C :pz 0.0006 -0.0014 -0.1049 -0.0963 0.1556 1.5470 0.5664 6 C :dxx -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651 7 C :dyy -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651 8 C :dzz -0.0003 -0.0001 0.0253 0.0124 -0.0262 0.0077 0.1836 9 O :s 1.0005 0.0000 -0.0051 -0.0023 -0.0018 0.0646 0.0137 10 O :s 0.0034 0.0011 0.8435 -0.4607 0.0070 -0.1946 0.1136 11 O :s -0.0018 -0.0029 -0.0853 -0.1055 0.0503 -1.5614 0.0985 12 O :pz -0.0020 -0.0004 -0.1771 -0.6163 0.4820 0.2316 0.1199 13 O :pz 0.0018 0.0016 0.0488 0.0504 -0.0102 0.5941 -0.0826 14 O :dxx -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005 15 O :dyy -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005 16 O :dzz -0.0005 -0.0001 0.0103 0.0145 -0.0096 0.0033 -0.0037 Orbital 8 9 10 11 12 13 14 1 C :s -0.2654 0.2098 -0.0000 -0.0312 0.0678 0.1733 0.0000 2 C :s -1.3374 0.7098 -0.0000 -0.0883 -0.3704 2.5167 0.0000 3 C :s 1.3774 0.0849 0.0000 -1.9251 -0.5073 -0.0916 0.0000 4 C :pz -1.4613 0.5031 0.0000 -0.6302 -0.2635 -0.4569 -0.0000 5 C :pz 1.4755 0.0600 0.0000 -1.0920 -0.2679 0.0093 0.0000 6 C :dxx -0.1021 -0.0809 0.4953 0.1288 0.4957 -0.6694 0.0818 7 C :dyy -0.1021 -0.0809 -0.4953 0.1288 0.4957 -0.6694 -0.0818 8 C :dzz 0.1076 0.3071 0.0000 -0.2956 -0.4749 -1.0421 0.0000 9 O :s 0.0489 -0.0594 0.0000 -0.7954 0.2131 0.0879 0.0000 10 O :s 0.3856 -0.4246 0.0000 -3.0537 0.9499 0.3796 0.0000 11 O :s -0.6284 -0.2716 -0.0000 5.9650 -0.3772 0.0909 -0.0000 12 O :pz -0.5898 -0.9588 0.0000 -0.0825 -1.0873 -0.5084 0.0000 13 O :pz 0.0185 1.9477 -0.0000 -1.1864 0.8393 -0.0667 0.0000 14 O :dxx 0.0333 -0.0322 0.0372 -0.1238 0.0445 0.0014 -0.5006 15 O :dyy 0.0333 -0.0322 -0.0372 -0.1238 0.0445 0.0014 0.5006 16 O :dzz -0.0523 -0.0335 -0.0000 -0.2302 0.0629 0.0877 0.0000 Orbital 15 1 C :s 0.2742 2 C :s 1.1767 3 C :s -0.0488 4 C :pz 1.2687 5 C :pz -0.0975 6 C :dxx -0.0701 7 C :dyy -0.0701 8 C :dzz 0.3599 9 O :s 0.2901 10 O :s 1.0549 11 O :s -2.4717 12 O :pz 0.1868 13 O :pz 0.9416 14 O :dxx 0.3486 15 O :dyy 0.3486 16 O :dzz -0.6703 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420 2 C :px 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694 3 C :dxz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448 4 O :px -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567 5 O :px -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761 6 O :dxz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420 2 C :py 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694 3 C :dyz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448 4 O :py -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567 5 O :py -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761 6 O :dyz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9906 -0.1636 2 O :dxy -0.0745 1.0012 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:40:22 2019 Host name : nazare070.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6704 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4229 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -113.0173448432082353 Iter. 1: Coupled cluster CC2 energy : -113.0156453199205515 Iter. 2: Coupled cluster CC2 energy : -113.0274126485112873 Iter. 3: Coupled cluster CC2 energy : -113.0328798695940122 Iter. 4: Coupled cluster CC2 energy : -113.0326315348412720 Iter. 5: Coupled cluster CC2 energy : -113.0326031548608086 Iter. 6: Coupled cluster CC2 energy : -113.0326224951093934 Iter. 7: Coupled cluster CC2 energy : -113.0326190899133536 Iter. 8: Coupled cluster CC2 energy : -113.0326179814884284 Iter. 9: Coupled cluster CC2 energy : -113.0326180829980842 Iter. 10: Coupled cluster CC2 energy : -113.0326182499673564 Iter. 11: Coupled cluster CC2 energy : -113.0326182720793042 Iter. 12: Coupled cluster CC2 energy : -113.0326182924991087 Iter. 13: Coupled cluster CC2 energy : -113.0326182965862643 CC2 energy converged to within 0.10D-07 is -113.032618296586 Final 2-norm of the CC vector function: 4.85539410D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7008432849 Total MP2 energy: -113.0173448432 Total CC2 energy: -113.0326182966 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3135276556 8.5315214957 2 0.4246626720 11.5556591282 3 0.5964538687 16.2303353840 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.719090641033105 @@ 1 2 -112.607955624557576 @@ 1 3 -112.436164427911365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0740 % Double Excitation Contribution : 3.9260 % ||T1||/||T2|| : 4.9468 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 | 34 | | -0.686179 | | 3 3 | 1 1 | 39 | | 0.686179 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.088739 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.088739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9839 % Double Excitation Contribution : 7.0161 % ||T1||/||T2|| : 3.6405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.259253 | | 2 2 | 1 1 | 34 | | 0.632438 | | 3 3 | 1 1 | 39 | | 0.632438 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.096714 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.159299 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.096714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192856 Printed all double excitations greater than 0.052976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3252 % Double Excitation Contribution : 4.6748 % ||T1||/||T2|| : 4.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.937643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.066513 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.082454 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.082454 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.054317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043243 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2408735748 6.5545033902 2 0.2731952998 7.4340222664 3 0.5230738940 14.2335647007 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.791744721777320 @@ 1 2 -112.759422996815275 @@ 1 3 -112.509544402555463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9432 % Double Excitation Contribution (+/-): 0.6147 % / 0.4421 % ||T1||/||T2|| : 9.6759 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 | 34 | | 0.692512 | | 3 3 | 1 1 | 39 | | 0.692512 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.059690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7671 % Double Excitation Contribution (+/-): 0.2394 % / 0.9936 % ||T1||/||T2|| : 8.9503 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 | 34 | | 0.693977 | | 3 3 | 1 1 | 39 | | -0.693977 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.069892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7918 % Double Excitation Contribution (+/-): 0.3751 % / 0.8331 % ||T1||/||T2|| : 9.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.968864 | | 1 1 | 3 3 | 25 | | -0.205739 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.028749 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.037036 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.028749 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.037036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021984 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2800194641 7.6197172247 2 0.4865061150 13.2385048171 3 0.6219424785 16.9239157401 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.752598832457679 @@ 2 2 -112.546112181538760 @@ 2 3 -112.410675818042805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5978 % Double Excitation Contribution : 4.4022 % ||T1||/||T2|| : 4.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089461 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.048650 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.108055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.921223 | | 2 1 | 1 3 | 11 | | 0.194267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.061704 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.066762 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.071012 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158344 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.125117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3939 % Double Excitation Contribution : 4.6061 % ||T1||/||T2|| : 4.5509 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 | 16 | | 0.958429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.118365 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.097525 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.043967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042924 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071985336 5.6381589054 2 0.4074813911 11.0881326921 3 0.5851976292 15.9240375262 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.825419762991856 @@ 2 2 -112.625136905467656 @@ 2 3 -112.447420667412842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1380 % Double Excitation Contribution (+/-): 0.2492 % / 0.6128 % ||T1||/||T2|| : 10.7243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.979409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026252 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034644 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.026218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7964 % Double Excitation Contribution (+/-): 0.6208 % / 1.5828 % ||T1||/||T2|| : 6.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.971602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.039677 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.043101 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.043238 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040062 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.039222 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.053148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7100 % Double Excitation Contribution (+/-): 0.3376 % / 0.9524 % ||T1||/||T2|| : 8.7474 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 | 16 | | 0.965229 | | 1 2 | 3 1 | 18 | | -0.199946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.051514 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.039838 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.046458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022716 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2800194641 7.6197172247 2 0.4865061150 13.2385048171 3 0.6219424785 16.9239157401 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.752598832457679 @@ 3 2 -112.546112181538760 @@ 3 3 -112.410675818042805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5978 % Double Excitation Contribution : 4.4022 % ||T1||/||T2|| : 4.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.108055 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.048650 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.089461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.921223 | | 3 1 | 1 3 | 11 | | 0.194267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.061704 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.071012 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.125117 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.066762 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.158344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3939 % Double Excitation Contribution : 4.6061 % ||T1||/||T2|| : 4.5509 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 | 18 | | 0.958429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.097525 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.118365 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.043967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042924 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071985336 5.6381589054 2 0.4074813911 11.0881326921 3 0.5851976292 15.9240375262 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.825419762991856 @@ 3 2 -112.625136905467656 @@ 3 3 -112.447420667412842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1380 % Double Excitation Contribution (+/-): 0.2492 % / 0.6128 % ||T1||/||T2|| : 10.7243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.979409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026218 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034644 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7964 % Double Excitation Contribution (+/-): 0.6208 % / 1.5828 % ||T1||/||T2|| : 6.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.971602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.043238 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.053148 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.043101 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.040062 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.039222 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.039677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7100 % Double Excitation Contribution (+/-): 0.3376 % / 0.9524 % ||T1||/||T2|| : 8.7474 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 | 18 | | 0.965229 | | 1 3 | 3 1 | 20 | | -0.199946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.046458 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.051514 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.039838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022716 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012301078 8.1968882000 2 0.3135277962 8.5315253217 3 0.8465969887 23.0370759308 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.731388188748411 @@ 4 2 -112.719090500428607 @@ 4 3 -112.186021307874896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3418 % Double Excitation Contribution : 4.6582 % ||T1||/||T2|| : 4.5241 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 | 12 | | -0.683007 | | 3 2 | 1 1 | 7 | | 0.683010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.079023 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.079023 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.079023 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.079023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3967 % Double Excitation Contribution : 5.6033 % ||T1||/||T2|| : 4.1045 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 | 12 | | 0.680158 | | 3 2 | 1 1 | 7 | | 0.680168 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.091360 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.084563 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.084562 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194316 Printed all double excitations greater than 0.047343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1933 % Double Excitation Contribution : 8.8067 % ||T1||/||T2|| : 3.2179 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 | 13 | | 0.667124 | | 3 2 | 2 1 | 8 | | 0.667148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.115213 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.116173 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.115211 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.116171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.190990 Printed all double excitations greater than 0.059352 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2731912219 7.4339113006 2 0.2980814412 8.1112086235 3 0.8455775372 23.0093352427 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.759427074735967 @@ 4 2 -112.734536855345894 @@ 4 3 -112.187040759435234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.2394 % / 0.9936 % ||T1||/||T2|| : 8.9500 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 | 12 | | 0.693987 | | 3 2 | 1 1 | 7 | | 0.693967 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036656 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033235 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033228 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4609 % Double Excitation Contribution (+/-): 0.2670 % / 1.2720 % ||T1||/||T2|| : 7.9983 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 | 12 | | 0.694117 | | 3 2 | 1 1 | 7 | | -0.694075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.043460 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.036548 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036552 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.043458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3471 % Double Excitation Contribution (+/-): 0.6193 % / 2.0337 % ||T1||/||T2|| : 6.0576 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 | 13 | | 0.689244 | | 3 2 | 2 1 | 8 | | 0.689151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.055962 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.038411 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.056468 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.038416 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.055969 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.056475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032576 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0326182965862643 Iter. 1: Coupled cluster CCSD energy : -113.0026122307729679 Iter. 2: Coupled cluster CCSD energy : -113.0140748665330506 Iter. 3: Coupled cluster CCSD energy : -113.0178870647803109 Iter. 4: Coupled cluster CCSD energy : -113.0182354032712908 Iter. 5: Coupled cluster CCSD energy : -113.0182496376550745 Iter. 6: Coupled cluster CCSD energy : -113.0182014472829479 Iter. 7: Coupled cluster CCSD energy : -113.0181858741293013 Iter. 8: Coupled cluster CCSD energy : -113.0181832934108002 Iter. 9: Coupled cluster CCSD energy : -113.0181821531962356 Iter. 10: Coupled cluster CCSD energy : -113.0181822860545395 Iter. 11: Coupled cluster CCSD energy : -113.0181820409170825 Iter. 12: Coupled cluster CCSD energy : -113.0181820124096674 Iter. 13: Coupled cluster CCSD energy : -113.0181820173552296 CCSD energy converged to within 0.10D-07 is -113.018182017355 Final 2-norm of the CC vector function: 1.26348398D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7008432849 Total RSTAR energy: -113.0326182966 Total CCSD energy: -113.0181820174 +--------------------------------------------+ ! 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: 1937 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 0.2869045727 7.8070705583 2 0.4445139489 12.0958398508 3 0.6010987527 16.3567291068 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.731277444694257 @@ 1 2 -112.573668068434273 @@ 1 3 -112.417083264692053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6782 % Double Excitation Contribution : 6.3218 % ||T1||/||T2|| : 3.8495 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 | 34 | | -0.676946 | | 3 3 | 1 1 | 39 | | 0.676946 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.120460 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.120460 | | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.051341 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.051341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193575 Printed all double excitations greater than 0.050286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6008 % Double Excitation Contribution : 7.3992 % ||T1||/||T2|| : 3.5376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.304333 | | 2 2 | 1 1 | 34 | | 0.616856 | | 3 3 | 1 1 | 39 | | 0.616856 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.112249 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.111828 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.112249 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.076078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.192459 Printed all double excitations greater than 0.054403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7876 % Double Excitation Contribution : 9.2124 % ||T1||/||T2|| : 3.1393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.897349 | | 2 2 | 1 1 | 34 | | -0.199784 | | 3 3 | 1 1 | 39 | | -0.199784 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.088287 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.074361 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.061530 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.074361 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.061530 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.081582 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.081582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060704 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.2208277265 6.0090281108 2 0.2547752195 6.9327863842 3 0.5217927561 14.1987031631 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.797354290826888 @@ 1 2 -112.763406797884244 @@ 1 3 -112.496389261297153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8968 % Double Excitation Contribution (+/-): 0.5674 % / 0.5359 % ||T1||/||T2|| : 9.4681 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 | 34 | | 0.692057 | | 3 3 | 1 1 | 39 | | 0.692057 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.057486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5574 % Double Excitation Contribution (+/-): 0.1661 % / 1.2765 % ||T1||/||T2|| : 8.2654 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 | 34 | | 0.692954 | | 3 3 | 1 1 | 39 | | -0.692954 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.080652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1689 % Double Excitation Contribution (+/-): 0.2360 % / 1.5951 % ||T1||/||T2|| : 7.3220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.961641 | | 1 1 | 3 3 | 25 | | -0.221505 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.037447 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.030654 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.037447 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.030654 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.031643 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.031224 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.031643 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.031224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027064 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2769226160 7.5354477000 2 0.4680285149 12.7357037399 3 0.6040573928 16.4372378014 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.741259401368410 @@ 2 2 -112.550153502465321 @@ 2 3 -112.414124624515082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6969 % Double Excitation Contribution : 5.3031 % ||T1||/||T2|| : 4.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.948212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.078070 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.047873 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.117685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3496 % Double Excitation Contribution : 24.6504 % ||T1||/||T2|| : 1.7484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.844600 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.365014 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.171781 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.203956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.173608 Printed all double excitations greater than 0.099298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3770 % Double Excitation Contribution : 15.6230 % ||T1||/||T2|| : 2.3240 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 | 16 | | 0.898373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.131603 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.081814 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.091809 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.238093 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.093370 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.150269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.183714 Printed all double excitations greater than 0.079052 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2022215100 5.5027272047 2 0.4041989045 10.9988116874 3 0.5311762136 14.4540400328 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.815960507332917 @@ 2 2 -112.613983112863679 @@ 2 3 -112.487005803706694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8796 % Double Excitation Contribution (+/-): 0.1902 % / 0.9302 % ||T1||/||T2|| : 9.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022337 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.037648 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.024679 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0389 % Double Excitation Contribution (+/-): 0.3833 % / 2.5778 % ||T1||/||T2|| : 5.7246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.965872 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.048091 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.040032 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.088856 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.071550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7228 % Double Excitation Contribution (+/-): 12.4608 % / 67.8164 % ||T1||/||T2|| : 0.4957 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 | 16 | | 0.352995 | | 1 2 | 3 1 | 18 | | -0.106511 | | 2 1 | 1 2 | 6 | | 0.188874 | | 2 1 | 1 3 | 11 | | 0.099782 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.462335 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.325122 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.182125 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.603910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.088821 Printed all double excitations greater than 0.179195 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2769226160 7.5354477000 2 0.4680285149 12.7357037399 3 0.6040573928 16.4372378014 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.741259401368410 @@ 3 2 -112.550153502465335 @@ 3 3 -112.414124624515082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6969 % Double Excitation Contribution : 5.3031 % ||T1||/||T2|| : 4.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.948212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.117685 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.047873 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.078070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3496 % Double Excitation Contribution : 24.6504 % ||T1||/||T2|| : 1.7484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.844600 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.171781 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.365014 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.203956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.173608 Printed all double excitations greater than 0.099298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3770 % Double Excitation Contribution : 15.6230 % ||T1||/||T2|| : 2.3240 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 | 18 | | 0.898373 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.081814 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.131603 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.091809 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.150269 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.093370 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.238093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.183714 Printed all double excitations greater than 0.079052 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2022215100 5.5027272047 2 0.4041989045 10.9988116874 3 0.5311762136 14.4540400328 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.815960507332917 @@ 3 2 -112.613983112863679 @@ 3 3 -112.487005803706694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8796 % Double Excitation Contribution (+/-): 0.1902 % / 0.9302 % ||T1||/||T2|| : 9.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976856 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.024679 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.037648 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032728 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0389 % Double Excitation Contribution (+/-): 0.3833 % / 2.5778 % ||T1||/||T2|| : 5.7246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.965872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048091 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.088856 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.040032 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.071550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7228 % Double Excitation Contribution (+/-): 12.4608 % / 67.8164 % ||T1||/||T2|| : 0.4957 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 | 18 | | 0.352995 | | 1 3 | 3 1 | 20 | | -0.106511 | | 3 1 | 1 2 | 6 | | 0.188874 | | 3 1 | 1 3 | 11 | | 0.099782 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.462335 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.325122 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.603910 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.182125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.088821 Printed all double excitations greater than 0.179195 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.2825787925 7.6893600928 2 0.2869027808 7.8070217997 3 0.6384185769 17.3722531825 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.735603224836083 @@ 4 2 -112.731279236537389 @@ 4 3 -112.379763440464899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5019 % Double Excitation Contribution : 6.4981 % ||T1||/||T2|| : 3.7933 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 | 12 | | -0.675971 | | 3 2 | 1 1 | 7 | | 0.675971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.100492 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.100492 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.100492 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.100492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193393 Printed all double excitations greater than 0.050983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7113 % Double Excitation Contribution : 9.2887 % ||T1||/||T2|| : 3.1250 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 | 12 | | 0.666141 | | 3 2 | 1 1 | 7 | | 0.666141 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.064710 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124180 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.112921 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112921 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190485 Printed all double excitations greater than 0.060955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0291 % Double Excitation Contribution : 98.9709 % ||T1||/||T2|| : 0.1020 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 | 12 | | 0.034986 | | 3 2 | 1 1 | 7 | | 0.034986 | | 4 1 | 1 2 | 3 | | 0.024620 | | 4 1 | 1 3 | 5 | | -0.084500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.202393 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.926804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.020289 Printed all double excitations greater than 0.198968 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.2547697990 6.9326388859 2 0.2740688472 7.4577927015 3 0.5916302562 16.0990782117 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.763412218345607 @@ 4 2 -112.744113170143109 @@ 4 3 -112.426551761154201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5572 % Double Excitation Contribution (+/-): 0.1663 % / 1.2765 % ||T1||/||T2|| : 8.2649 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 | 12 | | 0.692955 | | 3 2 | 1 1 | 7 | | 0.692954 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.045433 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035219 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035219 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.045433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8216 % Double Excitation Contribution (+/-): 0.1765 % / 2.0019 % ||T1||/||T2|| : 6.7011 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 | 12 | | 0.691464 | | 3 2 | 1 1 | 7 | | -0.691463 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.033677 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.057725 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.041271 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.041271 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1769 % Double Excitation Contribution (+/-): 7.1908 % / 91.6323 % ||T1||/||T2|| : 0.1091 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 | 12 | | 0.075530 | | 3 2 | 1 1 | 7 | | -0.075530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.207289 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.251404 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.885425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.021697 Printed all double excitations greater than 0.198820 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0181820173552296 Iter. 1: Coupled cluster CC3 energy : -113.0388494997237245 Iter. 2: Coupled cluster CC3 energy : -113.0361806988778000 Iter. 3: Coupled cluster CC3 energy : -113.0369924925376779 Iter. 4: Coupled cluster CC3 energy : -113.0372325593214242 Iter. 5: Coupled cluster CC3 energy : -113.0372302026406999 Iter. 6: Coupled cluster CC3 energy : -113.0372449470802536 Iter. 7: Coupled cluster CC3 energy : -113.0372453410097648 Iter. 8: Coupled cluster CC3 energy : -113.0372455107966090 Iter. 9: Coupled cluster CC3 energy : -113.0372454966888256 Iter. 10: Coupled cluster CC3 energy : -113.0372454759728100 Iter. 11: Coupled cluster CC3 energy : -113.0372454787392087 CC3 energy converged to within 0.10D-07 is -113.037245478739 Final 2-norm of the CC vector function: 9.56997491D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7008432849 Total RSTAR energy: -113.0181820174 Total CC3 energy: -113.0372454787 +--------------------------------------------+ ! 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: 1937 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= 0.601099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896656254 7.8822026247 2 0.4395672742 11.9612339832 3 0.5590159788 15.2115985787 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.747579853356811 @@ 1 2 -112.597678204583872 @@ 1 3 -112.478229499936987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0219 % Double Excitation Contribution : 7.9781 % ||T1||/||T2|| : 3.3962 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 | 34 | | -0.671183 | | 3 3 | 1 1 | 39 | | 0.671183 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.139776 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.056718 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.139776 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.056718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191856 Printed all double excitations greater than 0.056491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9802 % Double Excitation Contribution : 12.0198 % ||T1||/||T2|| : 2.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.308354 | | 2 2 | 1 1 | 34 | | 0.597672 | | 3 3 | 1 1 | 39 | | 0.597672 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148465 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.159141 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.148465 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.110879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.187595 Printed all double excitations greater than 0.069339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7360 % Double Excitation Contribution : 98.2640 % ||T1||/||T2|| : 0.1329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 2 | 16 | | 0.034350 | | 1 1 | 5 3 | 27 | | -0.091486 | | 2 2 | 1 1 | 34 | | -0.061652 | | 3 3 | 1 1 | 39 | | 0.061652 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.231090 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.613166 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.231090 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.613166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.026351 Printed all double excitations greater than 0.198256 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= 0.559016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289813 7.886208 2 0.439379 11.956103 3 0.560412 15.249592 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= 0.560412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289811 7.886156 2 0.439380 11.956136 3 0.560366 15.248337 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.476879392254006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0780 % Double Excitation Contribution : 7.9220 % ||T1||/||T2|| : 3.4093 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 | 34 | | -0.671391 | | 3 3 | 1 1 | 39 | | 0.671391 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.139084 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.056393 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.139084 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.056393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191915 Printed all double excitations greater than 0.056292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1745 % Double Excitation Contribution : 11.8255 % ||T1||/||T2|| : 2.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.307255 | | 2 2 | 1 1 | 34 | | 0.598803 | | 3 3 | 1 1 | 39 | | 0.598803 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.147119 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.156694 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.147119 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.110326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.187803 Printed all double excitations greater than 0.068777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7315 % Double Excitation Contribution : 98.2685 % ||T1||/||T2|| : 0.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 2 | 16 | | 0.034390 | | 1 1 | 5 3 | 27 | | -0.091803 | | 2 2 | 1 1 | 34 | | -0.061232 | | 3 3 | 1 1 | 39 | | 0.061232 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.230076 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.613371 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.230076 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.613371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.026317 Printed all double excitations greater than 0.198261 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= 0.439380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290209 7.896991 2 0.439002 11.945849 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= 0.439002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290210 7.897003 2 0.439001 11.945817 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.598244756911541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2229 % Double Excitation Contribution : 7.7771 % ||T1||/||T2|| : 3.4436 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 | 34 | | -0.671927 | | 3 3 | 1 1 | 39 | | 0.671927 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.137286 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.137286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192065 Printed all double excitations greater than 0.055775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6640 % Double Excitation Contribution : 11.3360 % ||T1||/||T2|| : 2.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.304379 | | 2 2 | 1 1 | 34 | | 0.601651 | | 3 3 | 1 1 | 39 | | 0.601651 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.143659 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.150624 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.143659 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.108657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.188323 Printed all double excitations greater than 0.067338 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290659 7.909240 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290659 7.909226 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 -112.746586760674262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3756 % Double Excitation Contribution : 7.6244 % ||T1||/||T2|| : 3.4808 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 | 34 | | -0.672490 | | 3 3 | 1 1 | 39 | | 0.672490 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.135389 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.135389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192224 Printed all double excitations greater than 0.055225 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.521793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2295791558 6.2471666147 2 0.2612148808 7.1080184824 3 0.5111650733 13.9095092037 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.807666322952088 @@ 1 2 -112.776030597955994 @@ 1 3 -112.526080405459922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5366 % Double Excitation Contribution (+/-): 0.8694 % / 0.5939 % ||T1||/||T2|| : 8.2058 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 | 34 | | 0.691100 | | 3 3 | 1 1 | 39 | | 0.691100 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.075771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0578 % Double Excitation Contribution (+/-): 0.1779 % / 1.7643 % ||T1||/||T2|| : 7.1056 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 | 34 | | 0.691419 | | 3 3 | 1 1 | 39 | | -0.691419 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.101099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5972 % Double Excitation Contribution (+/-): 0.2778 % / 2.1250 % ||T1||/||T2|| : 6.3733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.959563 | | 1 1 | 3 3 | 25 | | -0.214203 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.042392 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.035625 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.042392 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035625 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.042731 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.039088 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.042731 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.039088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031002 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= 0.511165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229568 6.246870 2 0.261222 7.108199 3 0.511236 13.911443 Converged root to diff. -0.000071 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.526009353695343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5396 % Double Excitation Contribution (+/-): 0.8668 % / 0.5935 % ||T1||/||T2|| : 8.2144 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 | 34 | | 0.691108 | | 3 3 | 1 1 | 39 | | 0.691108 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.075638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0615 % Double Excitation Contribution (+/-): 0.1777 % / 1.7608 % ||T1||/||T2|| : 7.1125 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 | 34 | | 0.691429 | | 3 3 | 1 1 | 39 | | -0.691429 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.100966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198052 Printed all double excitations greater than 0.027846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5985 % Double Excitation Contribution (+/-): 0.2775 % / 2.1241 % ||T1||/||T2|| : 6.3749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.959574 | | 1 1 | 3 3 | 25 | | -0.214213 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.042362 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.035623 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.042362 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035623 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.042735 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.039076 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.042735 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.039076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030994 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= 0.261222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229242 6.238002 2 0.261334 7.111270 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= 0.261334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229243 6.238011 2 0.261335 7.111277 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.775910855822673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6101 % Double Excitation Contribution (+/-): 0.7999 % / 0.5900 % ||T1||/||T2|| : 8.4231 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 | 34 | | 0.691352 | | 3 3 | 1 1 | 39 | | 0.691352 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.071687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1544 % Double Excitation Contribution (+/-): 0.1767 % / 1.6689 % ||T1||/||T2|| : 7.2926 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 | 34 | | 0.691766 | | 3 3 | 1 1 | 39 | | -0.691766 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.097046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027171 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229211 6.237154 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.808034264043641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6172 % Double Excitation Contribution (+/-): 0.7933 % / 0.5895 % ||T1||/||T2|| : 8.4448 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 | 34 | | 0.691375 | | 3 3 | 1 1 | 39 | | 0.691375 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.071294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023519 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.604057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2729299043 7.4268004880 2 0.4436876739 12.0733557636 3 0.5660291243 15.4024359762 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.764315574448233 @@ 2 2 -112.593557804842035 @@ 2 3 -112.471216354407161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0601 % Double Excitation Contribution : 6.9399 % ||T1||/||T2|| : 3.6619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.100246 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.143295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.192935 Printed all double excitations greater than 0.052688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0354 % Double Excitation Contribution : 41.9646 % ||T1||/||T2|| : 1.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.746199 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.477065 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.237115 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.284326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.152362 Printed all double excitations greater than 0.129560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2002 % Double Excitation Contribution : 74.7998 % ||T1||/||T2|| : 0.5804 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 | 16 | | -0.245265 | | 2 1 | 1 2 | 6 | | 0.405914 | | 2 1 | 1 3 | 11 | | 0.120503 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.189279 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.511144 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.581177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.100400 Printed all double excitations greater than 0.172974 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= 0.566029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273148 7.432744 2 0.444300 12.090027 3 0.567020 15.429411 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= 0.567020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273143 7.432599 2 0.444283 12.089564 3 0.567001 15.428880 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.470244564272690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0989 % Double Excitation Contribution : 6.9011 % ||T1||/||T2|| : 3.6729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.099617 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.142663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.3504 % Double Excitation Contribution : 41.6496 % ||T1||/||T2|| : 1.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.748124 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.475382 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.235548 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.283723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.152775 Printed all double excitations greater than 0.129073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3369 % Double Excitation Contribution : 74.6631 % ||T1||/||T2|| : 0.5825 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 | 16 | | -0.250241 | | 2 1 | 1 2 | 6 | | 0.404414 | | 2 1 | 1 3 | 11 | | 0.120492 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.192515 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.509187 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.580163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.100672 Printed all double excitations greater than 0.172816 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= 0.444283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273808 7.450692 2 0.446099 12.138968 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= 0.446099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273799 7.450454 2 0.446072 12.138226 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.591173855593496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2109 % Double Excitation Contribution : 6.7891 % ||T1||/||T2|| : 3.7053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.097819 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.140840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193092 Printed all double excitations greater than 0.052112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2791 % Double Excitation Contribution : 40.7209 % ||T1||/||T2|| : 1.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.753742 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.470388 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.231005 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.281596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.153986 Printed all double excitations greater than 0.127626 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274632 7.473112 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274628 7.473019 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.762617070874199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3445 % Double Excitation Contribution : 6.6555 % ||T1||/||T2|| : 3.7450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.095720 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.138645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193230 Printed all double excitations greater than 0.051596 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.531176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1979365396 5.3861272271 2 0.3978375888 10.8257114824 3 0.4698415667 12.7850393897 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.839308939181279 @@ 2 2 -112.639407889924158 @@ 2 3 -112.567403912023323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4913 % Double Excitation Contribution (+/-): 0.2597 % / 1.2491 % ||T1||/||T2|| : 8.0797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028844 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.046184 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.035095 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1389 % Double Excitation Contribution (+/-): 0.9991 % / 5.8620 % ||T1||/||T2|| : 3.6844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.941317 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.073781 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.078896 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.142574 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.132763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193017 Printed all double excitations greater than 0.052388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5952 % Double Excitation Contribution (+/-): 12.7409 % / 66.6640 % ||T1||/||T2|| : 0.5093 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 | 16 | | 0.116016 | | 2 1 | 1 2 | 6 | | 0.396246 | | 2 1 | 1 3 | 11 | | 0.126499 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.477813 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.332444 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.599981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.090764 Printed all double excitations greater than 0.178219 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= 0.469842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198345 5.397238 2 0.398236 10.836559 3 0.471304 12.824837 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= 0.471304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198337 5.397036 2 0.398243 10.836748 3 0.471272 12.823965 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.565973431684654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5020 % Double Excitation Contribution (+/-): 0.2576 % / 1.2405 % ||T1||/||T2|| : 8.1089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028606 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.045934 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034956 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3323 % Double Excitation Contribution (+/-): 0.9583 % / 5.7093 % ||T1||/||T2|| : 3.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.942681 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.072486 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.076987 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.140493 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.130829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193217 Printed all double excitations greater than 0.051644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1903 % Double Excitation Contribution (+/-): 12.8222 % / 66.9876 % ||T1||/||T2|| : 0.5030 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 | 16 | | 0.118232 | | 2 1 | 1 2 | 6 | | 0.390424 | | 2 1 | 1 3 | 11 | | 0.126603 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.477745 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.333500 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.601968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.089867 Printed all double excitations greater than 0.178673 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= 0.398243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198794 5.409448 2 0.398671 10.848396 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= 0.398671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198792 5.409395 2 0.398674 10.848460 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.638571893919021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5140 % Double Excitation Contribution (+/-): 0.2555 % / 1.2305 % ||T1||/||T2|| : 8.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028351 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.045646 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034759 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.043949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5375 % Double Excitation Contribution (+/-): 0.9180 % / 5.5445 % ||T1||/||T2|| : 3.8045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.944137 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.071162 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.075069 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.138132 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.128701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193430 Printed all double excitations greater than 0.050843 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199891 5.439316 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199887 5.439206 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.837358331946263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5444 % Double Excitation Contribution (+/-): 0.2506 % / 1.2050 % ||T1||/||T2|| : 8.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.975607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027731 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044922 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034253 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.043104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024130 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.604057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2729299043 7.4268004880 2 0.4436876739 12.0733557636 3 0.5660291243 15.4024359762 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.764315574448233 @@ 3 2 -112.593557804842021 @@ 3 3 -112.471216354407176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0601 % Double Excitation Contribution : 6.9399 % ||T1||/||T2|| : 3.6619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.143295 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.100246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.192935 Printed all double excitations greater than 0.052688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0354 % Double Excitation Contribution : 41.9646 % ||T1||/||T2|| : 1.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.746199 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.237115 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.477065 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.284326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.152362 Printed all double excitations greater than 0.129560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2002 % Double Excitation Contribution : 74.7998 % ||T1||/||T2|| : 0.5804 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 | 18 | | -0.245265 | | 3 1 | 1 2 | 6 | | 0.405914 | | 3 1 | 1 3 | 11 | | 0.120503 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.189279 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.581177 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.511144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.100400 Printed all double excitations greater than 0.172974 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= 0.566029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273148 7.432744 2 0.444300 12.090027 3 0.567020 15.429411 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= 0.567020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273143 7.432599 2 0.444283 12.089564 3 0.567001 15.428880 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.470244564272690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0989 % Double Excitation Contribution : 6.9011 % ||T1||/||T2|| : 3.6729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.142663 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.099617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.3504 % Double Excitation Contribution : 41.6496 % ||T1||/||T2|| : 1.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.748124 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.235548 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.475382 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.283723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.152775 Printed all double excitations greater than 0.129073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3369 % Double Excitation Contribution : 74.6631 % ||T1||/||T2|| : 0.5825 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 | 18 | | -0.250241 | | 3 1 | 1 2 | 6 | | 0.404414 | | 3 1 | 1 3 | 11 | | 0.120492 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.192515 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.580163 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.509187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.100672 Printed all double excitations greater than 0.172816 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= 0.444283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273808 7.450692 2 0.446099 12.138968 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= 0.446099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273799 7.450454 2 0.446072 12.138226 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.591173855593496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2109 % Double Excitation Contribution : 6.7891 % ||T1||/||T2|| : 3.7053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.140840 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.097819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193092 Printed all double excitations greater than 0.052112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2791 % Double Excitation Contribution : 40.7209 % ||T1||/||T2|| : 1.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.753742 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.231005 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.470388 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.281596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.153986 Printed all double excitations greater than 0.127626 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274632 7.473112 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274628 7.473019 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.762617070874199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3445 % Double Excitation Contribution : 6.6555 % ||T1||/||T2|| : 3.7450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.138645 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.095720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193230 Printed all double excitations greater than 0.051596 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.531176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1979365396 5.3861272271 2 0.3978375888 10.8257114824 3 0.4698415667 12.7850393897 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.839308939181279 @@ 3 2 -112.639407889924144 @@ 3 3 -112.567403912023323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4913 % Double Excitation Contribution (+/-): 0.2597 % / 1.2491 % ||T1||/||T2|| : 8.0797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975228 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.035095 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.046184 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044559 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1389 % Double Excitation Contribution (+/-): 0.9991 % / 5.8620 % ||T1||/||T2|| : 3.6844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.941317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.073781 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.142574 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.078896 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.132763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193017 Printed all double excitations greater than 0.052388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5952 % Double Excitation Contribution (+/-): 12.7409 % / 66.6640 % ||T1||/||T2|| : 0.5093 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 | 18 | | 0.116016 | | 3 1 | 1 2 | 6 | | 0.396246 | | 3 1 | 1 3 | 11 | | 0.126499 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.477813 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.332444 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.599981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.090764 Printed all double excitations greater than 0.178219 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= 0.469842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198345 5.397238 2 0.398236 10.836559 3 0.471304 12.824837 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= 0.471304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198337 5.397036 2 0.398243 10.836748 3 0.471272 12.823965 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.565973431684654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5020 % Double Excitation Contribution (+/-): 0.2576 % / 1.2405 % ||T1||/||T2|| : 8.1089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975306 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034956 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.045934 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044275 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3323 % Double Excitation Contribution (+/-): 0.9583 % / 5.7093 % ||T1||/||T2|| : 3.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.942681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.072486 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.140493 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.076987 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.130829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193217 Printed all double excitations greater than 0.051644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1903 % Double Excitation Contribution (+/-): 12.8222 % / 66.9876 % ||T1||/||T2|| : 0.5030 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 | 18 | | 0.118232 | | 3 1 | 1 2 | 6 | | 0.390424 | | 3 1 | 1 3 | 11 | | 0.126603 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.477745 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.333500 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.601968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.089867 Printed all double excitations greater than 0.178673 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= 0.398243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198794 5.409448 2 0.398671 10.848396 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= 0.398671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198792 5.409395 2 0.398674 10.848460 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.638571893919021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5140 % Double Excitation Contribution (+/-): 0.2555 % / 1.2305 % ||T1||/||T2|| : 8.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975396 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034759 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.045646 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.043949 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5375 % Double Excitation Contribution (+/-): 0.9180 % / 5.5445 % ||T1||/||T2|| : 3.8045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.944137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.071162 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.138132 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.075069 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.128701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193430 Printed all double excitations greater than 0.050843 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199891 5.439316 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199887 5.439206 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.837358331946263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5444 % Double Excitation Contribution (+/-): 0.2506 % / 1.2050 % ||T1||/||T2|| : 8.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.975607 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034253 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.044922 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.043104 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024130 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.638419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858748255 7.7790497126 2 0.2895299538 7.8785108143 3 0.5577380618 15.1768246869 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.751370653241665 @@ 4 2 -112.747715524895725 @@ 4 3 -112.479507416984006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0446 % Double Excitation Contribution : 8.9554 % ||T1||/||T2|| : 3.1885 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 | 12 | | -0.667207 | | 3 2 | 1 1 | 7 | | 0.667207 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.123430 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.123430 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.123430 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.123430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190835 Printed all double excitations greater than 0.059851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0592 % Double Excitation Contribution : 11.9408 % ||T1||/||T2|| : 2.7156 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 | 12 | | 0.656570 | | 3 2 | 1 1 | 7 | | 0.656570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.079404 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.143917 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.130907 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.130907 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.143917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.187680 Printed all double excitations greater than 0.069111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9741 % Double Excitation Contribution : 99.0259 % ||T1||/||T2|| : 0.0992 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 | 12 | | 0.046429 | | 3 2 | 1 1 | 7 | | 0.046429 | | 4 1 | 1 2 | 3 | | 0.025672 | | 4 1 | 1 3 | 5 | | -0.068214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.917172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.019740 Printed all double excitations greater than 0.199023 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= 0.557738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286058 7.784026 2 0.289818 7.886362 3 0.560453 15.250714 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= 0.560453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286049 7.783776 2 0.289807 7.886056 3 0.560365 15.248308 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.476880441623479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2037 % Double Excitation Contribution : 8.7963 % ||T1||/||T2|| : 3.2200 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 | 12 | | -0.667797 | | 3 2 | 1 1 | 7 | | 0.667797 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.121994 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.121994 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.121994 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.121994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2315 % Double Excitation Contribution : 11.7685 % ||T1||/||T2|| : 2.7381 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 | 12 | | 0.657219 | | 3 2 | 1 1 | 7 | | 0.657219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.078650 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.142624 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.129695 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129695 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.142624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.187863 Printed all double excitations greater than 0.068610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9686 % Double Excitation Contribution : 99.0314 % ||T1||/||T2|| : 0.0989 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 | 12 | | 0.045798 | | 3 2 | 1 1 | 7 | | 0.045798 | | 4 1 | 1 2 | 3 | | 0.025719 | | 4 1 | 1 3 | 5 | | -0.068664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.917439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.019684 Printed all double excitations greater than 0.199029 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= 0.289807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286629 7.799563 2 0.290657 7.909177 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= 0.290657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286627 7.799506 2 0.290654 7.909103 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.746591269318145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6357 % Double Excitation Contribution : 8.3643 % ||T1||/||T2|| : 3.3099 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 | 12 | | -0.669392 | | 3 2 | 1 1 | 7 | | 0.669392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.118045 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118045 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.118045 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.118045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.191453 Printed all double excitations greater than 0.057842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7074 % Double Excitation Contribution : 11.2926 % ||T1||/||T2|| : 2.8027 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 | 12 | | 0.659002 | | 3 2 | 1 1 | 7 | | 0.659002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.076552 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.138974 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.126368 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.126368 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.138974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.188369 Printed all double excitations greater than 0.067209 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286637 7.799777 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.750608949429861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6357 % Double Excitation Contribution : 8.3643 % ||T1||/||T2|| : 3.3099 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 | 12 | | -0.669392 | | 3 2 | 1 1 | 7 | | 0.669392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.118045 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118045 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.118045 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.118045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.191453 Printed all double excitations greater than 0.057842 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.591630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2612020871 7.1076703480 2 0.2776137545 7.5542545347 3 0.5074924248 13.8095713553 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.776043391658234 @@ 4 2 -112.759631724275877 @@ 4 3 -112.529753053924864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0251 % Double Excitation Contribution (+/-): 0.1782 % / 1.7967 % ||T1||/||T2|| : 7.0453 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 | 12 | | 0.691300 | | 3 2 | 1 1 | 7 | | 0.691300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057638 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044818 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044818 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1082 % Double Excitation Contribution (+/-): 0.1985 % / 2.6933 % ||T1||/||T2|| : 5.7949 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 | 12 | | 0.689168 | | 3 2 | 1 1 | 7 | | -0.689168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.042830 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.069429 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.049519 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049519 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9404 % Double Excitation Contribution (+/-): 8.0655 % / 89.9941 % ||T1||/||T2|| : 0.1407 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 | 12 | | 0.096948 | | 3 2 | 1 1 | 7 | | -0.096948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.199154 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.268816 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.865218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.027860 Printed all double excitations greater than 0.198050 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= 0.507492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261219 7.108138 2 0.277822 7.559915 3 0.510449 13.890021 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= 0.510449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261228 7.108380 2 0.277828 7.560081 3 0.510348 13.887286 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= 0.510348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261228 7.108372 2 0.277828 7.560076 3 0.510352 13.887379 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.526893680723660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0642 % Double Excitation Contribution (+/-): 0.1777 % / 1.7581 % ||T1||/||T2|| : 7.1175 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 | 12 | | 0.691440 | | 3 2 | 1 1 | 7 | | 0.691440 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056801 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044044 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044044 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1592 % Double Excitation Contribution (+/-): 0.1975 % / 2.6433 % ||T1||/||T2|| : 5.8481 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 | 12 | | 0.689353 | | 3 2 | 1 1 | 7 | | -0.689353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.042328 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.068598 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.048807 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048807 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.068598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8933 % Double Excitation Contribution (+/-): 8.0436 % / 90.0630 % ||T1||/||T2|| : 0.1389 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 | 12 | | 0.095775 | | 3 2 | 1 1 | 7 | | -0.095775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.200263 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.268397 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.865984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.027520 Printed all double excitations greater than 0.198098 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= 0.277828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261325 7.111003 2 0.278359 7.574547 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= 0.278359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261326 7.111034 2 0.278360 7.574570 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 -112.758885133943664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1492 % Double Excitation Contribution (+/-): 0.1768 % / 1.6740 % ||T1||/||T2|| : 7.2822 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 | 12 | | 0.691747 | | 3 2 | 1 1 | 7 | | 0.691747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054924 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042342 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042342 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2718 % Double Excitation Contribution (+/-): 0.1957 % / 2.5325 % ||T1||/||T2|| : 5.9711 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 | 12 | | 0.689762 | | 3 2 | 1 1 | 7 | | -0.689762 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.041266 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.066698 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.047218 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.047218 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033035 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261334 7.111260 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.775911457281055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1531 % Double Excitation Contribution (+/-): 0.1766 % / 1.6703 % ||T1||/||T2|| : 7.2900 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 | 12 | | 0.691758 | | 3 2 | 1 1 | 7 | | 0.691758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054848 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042270 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042270 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027180 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7008432849 Total MP2 energy: -113.0173448432 Total CC2 energy: -113.0326182966 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3135277 | 8.53152 | 68811.366 | 96.07 | | ^1A1 | 2 | 0.4246627 | 11.55566 | 93202.683 | 92.98 | | ^1A1 | 3 | 0.5964539 | 16.23034 | 130906.492 | 95.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2408736 | 6.55450 | 52865.639 | 98.94 | | ^3A1 | 2 | 0.2731953 | 7.43402 | 59959.437 | 98.77 | | ^3A1 | 3 | 0.5230739 | 14.23356 | 114801.449 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2800195 | 7.61972 | 61457.168 | 95.60 | | ^1B1 | 2 | 0.4865061 | 13.23850 | 106775.749 | 91.31 | | ^1B1 | 3 | 0.6219425 | 16.92392 | 136500.595 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2071985 | 5.63816 | 45474.821 | 99.14 | | ^3B1 | 2 | 0.4074814 | 11.08813 | 89431.827 | 97.80 | | ^3B1 | 3 | 0.5851976 | 15.92404 | 128436.033 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2800195 | 7.61972 | 61457.168 | 95.60 | | ^1B2 | 2 | 0.4865061 | 13.23850 | 106775.749 | 91.31 | | ^1B2 | 3 | 0.6219425 | 16.92392 | 136500.595 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2071985 | 5.63816 | 45474.821 | 99.14 | | ^3B2 | 2 | 0.4074814 | 11.08813 | 89431.827 | 97.80 | | ^3B2 | 3 | 0.5851976 | 15.92404 | 128436.033 | 98.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3012301 | 8.19689 | 66112.366 | 95.34 | | ^1A2 | 2 | 0.3135278 | 8.53153 | 68811.397 | 94.40 | | ^1A2 | 3 | 0.8465970 | 23.03708 | 185806.560 | 91.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2731912 | 7.43391 | 59958.542 | 98.77 | | ^3A2 | 2 | 0.2980814 | 8.11121 | 65421.314 | 98.46 | | ^3A2 | 3 | 0.8455775 | 23.00934 | 185582.817 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7190906410 2 ^1A1 -112.6079556246 3 ^1A1 -112.4361644279 1 ^3A1 -112.7917447218 2 ^3A1 -112.7594229968 3 ^3A1 -112.5095444026 1 ^1B1 -112.7525988325 2 ^1B1 -112.5461121815 3 ^1B1 -112.4106758180 1 ^3B1 -112.8254197630 2 ^3B1 -112.6251369055 3 ^3B1 -112.4474206674 1 ^1B2 -112.7525988325 2 ^1B2 -112.5461121815 3 ^1B2 -112.4106758180 1 ^3B2 -112.8254197630 2 ^3B2 -112.6251369055 3 ^3B2 -112.4474206674 1 ^1A2 -112.7313881887 2 ^1A2 -112.7190905004 3 ^1A2 -112.1860213079 1 ^3A2 -112.7594270747 2 ^3A2 -112.7345368553 3 ^3A2 -112.1870407594 Total SCF energy: -112.7008432849 Total RSTAR energy: -113.0326182966 Total CCSD energy: -113.0181820174 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2869046 | 7.80707 | 62968.275 | 93.68 | | ^1A1 | 2 | 0.4445139 | 12.09584 | 97559.534 | 92.60 | | ^1A1 | 3 | 0.6010988 | 16.35673 | 131925.926 | 90.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2208277 | 6.00903 | 48466.083 | 98.90 | | ^3A1 | 2 | 0.2547752 | 6.93279 | 55916.697 | 98.56 | | ^3A1 | 3 | 0.5217928 | 14.19870 | 114520.272 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2769226 | 7.53545 | 60777.489 | 94.70 | | ^1B1 | 2 | 0.4680285 | 12.73570 | 102720.385 | 75.35 | | ^1B1 | 3 | 0.6040574 | 16.43724 | 132575.272 | 84.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2022215 | 5.50273 | 44382.491 | 98.88 | | ^3B1 | 2 | 0.4041989 | 10.99881 | 88711.405 | 97.04 | | ^3B1 | 3 | 0.5311762 | 14.45404 | 116579.703 | 19.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2769226 | 7.53545 | 60777.489 | 94.70 | | ^1B2 | 2 | 0.4680285 | 12.73570 | 102720.385 | 75.35 | | ^1B2 | 3 | 0.6040574 | 16.43724 | 132575.272 | 84.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2022215 | 5.50273 | 44382.491 | 98.88 | | ^3B2 | 2 | 0.4041989 | 10.99881 | 88711.405 | 97.04 | | ^3B2 | 3 | 0.5311762 | 14.45404 | 116579.703 | 19.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2825788 | 7.68936 | 62018.876 | 93.50 | | ^1A2 | 2 | 0.2869028 | 7.80702 | 62967.881 | 90.71 | | ^1A2 | 3 | 0.6384186 | 17.37225 | 140116.681 | 1.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2547698 | 6.93264 | 55915.507 | 98.56 | | ^3A2 | 2 | 0.2740688 | 7.45779 | 60151.159 | 97.82 | | ^3A2 | 3 | 0.5916303 | 16.09908 | 129847.831 | 1.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7312774447 2 ^1A1 -112.5736680684 3 ^1A1 -112.4170832647 1 ^3A1 -112.7973542908 2 ^3A1 -112.7634067979 3 ^3A1 -112.4963892613 1 ^1B1 -112.7412594014 2 ^1B1 -112.5501535025 3 ^1B1 -112.4141246245 1 ^3B1 -112.8159605073 2 ^3B1 -112.6139831129 3 ^3B1 -112.4870058037 1 ^1B2 -112.7412594014 2 ^1B2 -112.5501535025 3 ^1B2 -112.4141246245 1 ^3B2 -112.8159605073 2 ^3B2 -112.6139831129 3 ^3B2 -112.4870058037 1 ^1A2 -112.7356032248 2 ^1A2 -112.7312792365 3 ^1A2 -112.3797634405 1 ^3A2 -112.7634122183 2 ^3A2 -112.7441131701 3 ^3A2 -112.4265517612 Total SCF energy: -112.7008432849 Total RSTAR energy: -113.0181820174 Total CC3 energy: -113.0372454787 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2906587 | 7.90923 | 63792.214 | 92.38 | | ^1A1 | 2 | 0.4390007 | 11.94582 | 96349.521 | 88.66 | | ^1A1 | 3 | 0.5603661 | 15.24834 | 122986.139 | 1.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2292112 | 6.23715 | 50306.046 | 98.62 | | ^3A1 | 2 | 0.2613346 | 7.11128 | 57356.319 | 98.15 | | ^3A1 | 3 | 0.5112361 | 13.91144 | 112203.359 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2746284 | 7.47302 | 60273.968 | 93.34 | | ^1B1 | 2 | 0.4460716 | 12.13823 | 97901.404 | 59.28 | | ^1B1 | 3 | 0.5670009 | 15.42888 | 124442.316 | 25.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1998871 | 5.43921 | 43870.157 | 98.54 | | ^3B1 | 2 | 0.3986736 | 10.84846 | 87498.737 | 93.54 | | ^3B1 | 3 | 0.4712720 | 12.82396 | 103432.258 | 20.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2746284 | 7.47302 | 60273.968 | 93.34 | | ^1B2 | 2 | 0.4460716 | 12.13823 | 97901.404 | 59.28 | | ^1B2 | 3 | 0.5670009 | 15.42888 | 124442.316 | 25.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1998871 | 5.43921 | 43870.157 | 98.54 | | ^3B2 | 2 | 0.3986736 | 10.84846 | 87498.737 | 93.54 | | ^3B2 | 3 | 0.4712720 | 12.82396 | 103432.258 | 20.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2866365 | 7.79978 | 62909.446 | 91.64 | | ^1A2 | 2 | 0.2906542 | 7.90910 | 63791.225 | 88.71 | | ^1A2 | 3 | 0.5603650 | 15.24831 | 122985.909 | 0.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2613340 | 7.11126 | 57356.187 | 98.15 | | ^3A2 | 2 | 0.2783603 | 7.57457 | 61093.033 | 97.27 | | ^3A2 | 3 | 0.5103518 | 13.88738 | 112009.272 | 1.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7465867607 2 ^1A1 -112.5982447569 3 ^1A1 -112.4768793923 1 ^3A1 -112.8080342640 2 ^3A1 -112.7759108558 3 ^3A1 -112.5260093537 1 ^1B1 -112.7626170709 2 ^1B1 -112.5911738556 3 ^1B1 -112.4702445643 1 ^3B1 -112.8373583319 2 ^3B1 -112.6385718939 3 ^3B1 -112.5659734317 1 ^1B2 -112.7626170709 2 ^1B2 -112.5911738556 3 ^1B2 -112.4702445643 1 ^3B2 -112.8373583319 2 ^3B2 -112.6385718939 3 ^3B2 -112.5659734317 1 ^1A2 -112.7506089494 2 ^1A2 -112.7465912693 3 ^1A2 -112.4768804416 1 ^3A2 -112.7759114573 2 ^3A2 -112.7588851339 3 ^3A2 -112.5268936807 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 982.036 145.384 Date and time (Linux) : Wed Oct 9 14:42:48 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 22 seconds Total wall time used in DALTON: 2 minutes 25 seconds Date and time (Linux) : Wed Oct 9 14:42:48 2019 Host name : nazare070.cluster