************************************************************************ *************** 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 14:39:06 2019 Host name : nazare062.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 1.100 ******************************************************************* *********** 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 0.47151420 Isotope 1 6 : 0.00000000 0.00000000 -0.62848580 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 -0.6284857982 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.323120 0.000000 1.000000 0.000000 IC 2.323120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 217543.21 MHz ( 7.256460 cm-1) @ Nuclear repulsion energy : 43.636363636364 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 0.00119882 0.00304711 0.01016406 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.03 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 -20.724711 -11.459745 -1.719391 -0.780203 -0.283664 -0.037186 Huckel EWMO eigenvalues for symmetry : 2 -0.865527 -0.157573 Huckel EWMO eigenvalues for symmetry : 3 -0.865527 -0.157573 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:06 2019 Host name : nazare062.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 -108.309894589 5.16D+00 -1.08D+02 5 1 1 0 Virial theorem: -V/T = 1.923277 @ MULPOP C -0.44; O 0.44; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -109.394890673 1.64D+00 -1.08D+00 5 1 1 0 Virial theorem: -V/T = 1.875097 @ MULPOP C -0.14; O 0.14; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -109.476684055 2.67D-01 -8.18D-02 5 1 1 0 Virial theorem: -V/T = 1.894638 @ MULPOP C -0.51; O 0.51; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -109.482523088 7.06D-02 -5.84D-03 5 1 1 0 Virial theorem: -V/T = 1.894968 @ MULPOP C -0.52; O 0.52; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -109.482926947 1.68D-02 -4.04D-04 5 1 1 0 Virial theorem: -V/T = 1.895097 @ MULPOP C -0.55; O 0.55; ----------------------------------------------------------------------------- @ 6 -109.482948501 1.66D-03 -2.16D-05 5 1 1 0 Virial theorem: -V/T = 1.895019 @ MULPOP C -0.56; O 0.56; ----------------------------------------------------------------------------- @ 7 -109.482948712 2.15D-04 -2.11D-07 5 1 1 0 Virial theorem: -V/T = 1.895027 @ MULPOP C -0.56; O 0.56; ----------------------------------------------------------------------------- @ 8 -109.482948715 1.27D-05 -3.17D-09 5 1 1 0 Virial theorem: -V/T = 1.895026 @ MULPOP C -0.56; O 0.56; ----------------------------------------------------------------------------- @ 9 -109.482948715 1.60D-06 -1.55D-11 5 1 1 0 Virial theorem: -V/T = 1.895026 @ MULPOP C -0.56; O 0.56; ----------------------------------------------------------------------------- @ 10 -109.482948715 4.01D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -109.482948715387 4.01D-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 -20.79764324 -11.51372589 -1.63228056 -0.74431872 -0.45402506 0.39055356 0.60808807 1.08340741 1.33767920 1.71595300 2.33467124 2.73625029 3.23711989 4.43861238 5.84395737 9.54979767 2 B1 -1.06434802 0.33807913 0.78431692 1.22600175 2.39533520 4.15055050 3 B2 -1.06434802 0.33807913 0.78431692 1.22600175 2.39533520 4.15055050 4 A2 1.33767920 3.23711989 E(LUMO) : 0.33807913 au (symmetry 3) - E(HOMO) : -0.45402506 au (symmetry 1) ------------------------------------------ gap : 0.79210419 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -109.482948715387 @ Nuclear repulsion: 43.636363636364 @ Electronic energy: -153.119312351750 @ Final gradient norm: 0.000000401087 Date and time (Linux) : Wed Oct 9 14:39:06 2019 Host name : nazare062.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 0.0020 -0.9899 0.1143 0.0891 -0.0079 -0.0948 0.0049 2 C :s 0.0250 -0.0053 -0.6882 -0.3785 -0.5756 -0.2290 -0.3483 3 C :s -0.0113 0.0002 0.2967 0.2691 -0.2793 -2.3006 1.7685 4 C :pz 0.0014 -0.0453 -0.5963 -0.6560 0.6795 -0.1928 0.8394 5 C :pz -0.0014 0.0172 0.2374 0.2544 -0.0803 -1.5719 -1.3131 6 C :dxx -0.0029 -0.0028 -0.0392 -0.0516 0.0188 0.0449 -0.1103 7 C :dyy -0.0029 -0.0028 -0.0392 -0.0516 0.0188 0.0449 -0.1103 8 C :dzz -0.0041 -0.0157 -0.0888 -0.1031 0.0620 0.0057 -0.1873 9 O :s -1.0039 0.0401 0.0882 0.0657 -0.0291 -0.0611 0.0161 10 O :s -0.0255 -0.0115 -0.8135 0.2996 0.2354 0.1691 0.1448 11 O :s 0.0135 0.0290 0.5785 0.5689 -0.1020 2.6326 -0.7034 12 O :pz 0.0203 0.0450 0.3719 1.0733 -0.0947 0.1592 -0.1396 13 O :pz -0.0112 -0.0273 -0.2947 -0.3201 0.1425 -0.1070 0.9902 14 O :dxx 0.0032 0.0077 0.0132 0.0228 -0.0164 -0.0395 0.0163 15 O :dyy 0.0032 0.0077 0.0132 0.0228 -0.0164 -0.0395 0.0163 16 O :dzz -0.0011 -0.0049 -0.0152 -0.0137 0.0176 -0.0273 -0.0385 Orbital 8 9 10 11 12 13 14 1 C :s -0.7940 -0.0000 0.1461 -0.9468 -0.0253 0.0000 1.2870 2 C :s -3.2748 -0.0000 0.6896 -3.8580 1.1444 0.0000 2.5311 3 C :s 2.0808 0.0000 1.5540 0.4128 -0.0480 -0.0000 -0.7073 4 C :pz 0.4018 -0.0000 0.4436 -0.0760 -0.7721 0.0000 -1.0506 5 C :pz -0.0555 0.0000 1.1615 -0.4066 -0.1542 -0.0000 0.6211 6 C :dxx -0.2166 -0.4761 -0.2902 -0.2563 -1.0261 -0.3223 0.5588 7 C :dyy -0.2166 0.4761 -0.2902 -0.2563 -1.0261 0.3223 0.5588 8 C :dzz -0.2433 0.0000 0.6536 0.5906 -1.0699 0.0000 -0.1945 9 O :s -0.0687 0.0000 0.0975 -0.8489 -0.1991 -0.0000 1.0288 10 O :s -0.1570 0.0000 0.9126 -2.8938 -0.7042 -0.0000 3.3194 11 O :s 1.7687 -0.0000 -4.1775 6.3917 3.4873 0.0000 -5.9581 12 O :pz 1.0005 -0.0000 0.1144 -0.8179 0.5883 0.0000 -0.0355 13 O :pz -2.5682 0.0000 -0.5335 -0.9837 -1.2009 -0.0000 2.1162 14 O :dxx 0.0606 -0.0454 0.0660 -0.0365 0.2004 0.5731 0.3781 15 O :dyy 0.0606 0.0454 0.0660 -0.0365 0.2004 -0.5731 0.3781 16 O :dzz -0.1025 0.0000 0.1344 -0.2969 -0.3876 -0.0000 -0.5290 Orbital 15 1 C :s 1.0247 2 C :s 3.4315 3 C :s -0.1982 4 C :pz 1.6950 5 C :pz -0.0220 6 C :dxx 0.0155 7 C :dyy 0.0155 8 C :dzz 0.3960 9 O :s -0.7408 10 O :s -4.5110 11 O :s -2.6523 12 O :pz 0.4840 13 O :pz 0.5084 14 O :dxx 0.8422 15 O :dyy 0.8422 16 O :dzz 0.8445 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5828 -0.0621 1.4812 0.3350 0.7879 2.7602 2 C :px -0.2342 -1.4343 -0.4798 -1.4234 -0.0580 -0.8238 3 C :dxz 0.0477 -0.0571 -0.0465 -0.6707 1.2349 1.0655 4 O :px 0.8819 0.4067 -0.0254 -0.9199 -1.4074 -1.3377 5 O :px -0.2888 0.5620 -1.2516 2.2122 0.1790 -0.7734 6 O :dxz -0.0793 -0.0347 -0.0567 -0.0989 -0.3195 1.4263 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5828 -0.0621 1.4812 0.3350 0.7879 2.7602 2 C :py -0.2342 -1.4343 -0.4798 -1.4234 -0.0580 -0.8238 3 C :dyz 0.0477 -0.0571 -0.0465 -0.6707 1.2349 1.0655 4 O :py 0.8819 0.4067 -0.0254 -0.9199 -1.4074 -1.3377 5 O :py -0.2888 0.5620 -1.2516 2.2122 0.1790 -0.7734 6 O :dyz -0.0793 -0.0347 -0.0567 -0.0989 -0.3195 1.4263 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9521 -0.6445 2 O :dxy 0.0907 1.1462 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:39:06 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.7976 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5137 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 : -109.6889105895459124 Iter. 1: Coupled cluster CC2 energy : -109.6888848188395826 Iter. 2: Coupled cluster CC2 energy : -109.6896616357391849 Iter. 3: Coupled cluster CC2 energy : -109.6897355209243443 Iter. 4: Coupled cluster CC2 energy : -109.6897215005157733 Iter. 5: Coupled cluster CC2 energy : -109.6897219264057810 Iter. 6: Coupled cluster CC2 energy : -109.6897220814841205 Iter. 7: Coupled cluster CC2 energy : -109.6897220720673261 CC2 energy converged to within 0.10D-07 is -109.689722072067 Final 2-norm of the CC vector function: 2.13531536D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.4829487154 Total MP2 energy: -109.6889105895 Total CC2 energy: -109.6897220721 +--------------------------------------------+ ! 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. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5440153663 14.8034111494 2 0.7226086782 19.6631823755 3 0.7630409284 20.7633998698 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.145706705734312 @@ 1 2 -108.967113393882457 @@ 1 3 -108.926681143697465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6272 % Double Excitation Contribution : 2.3728 % ||T1||/||T2|| : 6.4144 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 | | 0.985912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.036254 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.078918 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.049152 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.050206 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.050206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5008 % Double Excitation Contribution : 2.4992 % ||T1||/||T2|| : 6.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.834715 | | 1 1 | 2 3 | 24 | | -0.509576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.053702 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.037406 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.034557 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.041925 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.038394 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.041925 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.038394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197485 Printed all double excitations greater than 0.031617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1184 % Double Excitation Contribution : 1.8816 % ||T1||/||T2|| : 7.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.514671 | | 1 1 | 2 3 | 24 | | 0.834578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.033944 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.031920 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.052045 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.028502 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.028502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027434 -------------------------- 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. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5249319298 14.2841244245 2 0.6101275899 16.6024162665 3 0.6858434910 18.6627507424 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.164790142317017 @@ 1 2 -109.079594482142724 @@ 1 3 -109.003878581035735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3754 % Double Excitation Contribution (+/-): 0.1456 % / 0.4790 % ||T1||/||T2|| : 12.6134 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 | | 0.992441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.031822 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.025675 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.018041 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024615 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.018041 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8016 % Double Excitation Contribution (+/-): 0.0468 % / 0.1516 % ||T1||/||T2|| : 22.4272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.011281 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.012821 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.010507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199801 Printed all double excitations greater than 0.008909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.2959 % / 0.5834 % ||T1||/||T2|| : 10.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.976630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.022986 | | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | -0.018984 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.021939 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.019874 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023407 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.019417 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.021398 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.019874 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023407 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.019417 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.021398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4874352046 13.2637866307 2 0.6807593399 18.5244039513 3 0.8356379939 22.7388665138 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.202286867433656 @@ 2 2 -109.008962732214343 @@ 2 3 -108.854084078118504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6322 % Double Excitation Contribution : 2.3678 % ||T1||/||T2|| : 6.4214 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 | | 0.984513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.045669 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.094378 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.052880 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.036490 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.035908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7470 % Double Excitation Contribution : 3.2530 % ||T1||/||T2|| : 5.4535 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 | | 0.972092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.060843 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.037741 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.037437 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.047891 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055354 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049244 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064653 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6005 % Double Excitation Contribution : 1.3995 % ||T1||/||T2|| : 8.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.979145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.034845 | | 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.025849 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.029560 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.024826 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.026117 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.026720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023660 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4214490314 11.4682115179 2 0.6673433495 18.1593362828 3 0.7684853495 20.9115501050 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.268273040683724 @@ 2 2 -109.022378722582275 @@ 2 3 -108.921236722567798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6253 % Double Excitation Contribution (+/-): 0.0741 % / 0.3005 % ||T1||/||T2|| : 16.3062 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 | | 0.984227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026720 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.017073 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016673 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8846 % Double Excitation Contribution (+/-): 0.3403 % / 0.7751 % ||T1||/||T2|| : 9.4155 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 | | 0.975880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.030420 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.023480 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.023422 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027300 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.022363 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024372 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.025526 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.025057 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6433 % Double Excitation Contribution (+/-): 0.0904 % / 0.2664 % ||T1||/||T2|| : 16.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964513 | | 2 1 | 3 3 | 13 | | 0.209818 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015662 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.012163 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.017617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199643 Printed all double excitations greater than 0.011946 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4874352046 13.2637866307 2 0.6807593399 18.5244039513 3 0.8356379939 22.7388665138 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.202286867433656 @@ 3 2 -109.008962732214357 @@ 3 3 -108.854084078118518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6322 % Double Excitation Contribution : 2.3678 % ||T1||/||T2|| : 6.4214 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 | | 0.984513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.045669 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.094378 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.052880 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.035908 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.036490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7470 % Double Excitation Contribution : 3.2530 % ||T1||/||T2|| : 5.4535 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 | | 0.972092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.060843 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.037741 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.037437 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.047891 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064653 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050486 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.055354 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6005 % Double Excitation Contribution : 1.3995 % ||T1||/||T2|| : 8.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.979145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.025849 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.034845 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.029560 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.024826 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.026117 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.026720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023660 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4214490314 11.4682115179 2 0.6673433495 18.1593362828 3 0.7684853495 20.9115501050 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.268273040683724 @@ 3 2 -109.022378722582275 @@ 3 3 -108.921236722567812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6253 % Double Excitation Contribution (+/-): 0.0741 % / 0.3005 % ||T1||/||T2|| : 16.3062 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 | | 0.984227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026720 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.017073 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016950 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.016673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8846 % Double Excitation Contribution (+/-): 0.3403 % / 0.7751 % ||T1||/||T2|| : 9.4155 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 | | 0.975880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.030420 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.023480 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025526 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.025057 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024424 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027300 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.024372 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.023422 | | 2 2 3 1 | 5 1 1 3 | 16 11 | (+) 1380 | 0.022363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6433 % Double Excitation Contribution (+/-): 0.0904 % / 0.2664 % ||T1||/||T2|| : 16.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964513 | | 3 1 | 3 3 | 13 | | 0.209818 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015662 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.012163 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.017617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199643 Printed all double excitations greater than 0.011946 ******************************************************************************* -------------------------- 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. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0016402762 27.2560183947 2 1.0037227749 27.3126860679 3 1.3100030847 35.6469972546 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.688081795908914 @@ 4 2 -108.685999297174732 @@ 4 3 -108.379718987343935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9334 % Double Excitation Contribution : 3.0666 % ||T1||/||T2|| : 5.6222 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 | | 0.689604 | | 3 2 | 1 1 | 7 | | 0.689604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.045659 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.039606 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.045382 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.045382 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.036617 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.036617 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.039606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2757 % Double Excitation Contribution : 2.7243 % ||T1||/||T2|| : 5.9755 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 | | -0.689001 | | 3 2 | 1 1 | 7 | | 0.689001 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.034414 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.045157 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.045157 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.034414 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.034414 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.034414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8816 % Double Excitation Contribution : 2.1184 % ||T1||/||T2|| : 6.7974 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 | | 0.680682 | | 3 2 | 2 1 | 8 | | 0.680682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007557 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 29 | 0.007557 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 31 | -0.007197 | | 3 2 1 1 | 2 2 2 1 | 7 2 | 35 | 0.020956 | | 3 2 1 1 | 4 2 2 1 | 9 2 | 37 | 0.008392 | | 3 2 1 1 | 5 2 2 1 | 10 2 | 38 | -0.008587 | | 3 2 1 1 | 1 2 3 1 | 11 2 | 39 | -0.011858 | | 3 2 1 1 | 2 2 3 1 | 12 2 | 40 | 0.010327 | | 3 2 1 1 | 3 2 3 1 | 13 2 | 41 | 0.010923 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 58 | -0.007197 | | 3 2 1 1 | 2 2 1 2 | 2 7 | 170 | 0.020956 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 175 | -0.010379 | | 3 2 1 1 | 2 4 1 2 | 2 9 | 226 | 0.008392 | | 3 2 1 1 | 2 5 1 2 | 2 10 | 254 | -0.008587 | | 3 2 1 1 | 2 1 1 3 | 2 11 | 282 | -0.011858 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.021425 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.020889 | | 3 2 1 1 | 3 1 3 3 | 13 11 | 293 | -0.005861 | | 3 2 1 1 | 2 2 1 3 | 2 12 | 310 | 0.010327 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.020889 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.029106 | | 3 2 1 1 | 3 2 3 3 | 13 12 | 321 | 0.015667 | | 3 2 1 1 | 2 3 1 3 | 2 13 | 338 | 0.010923 | | 3 2 1 1 | 1 3 3 3 | 11 13 | 347 | -0.005861 | | 3 2 1 1 | 2 3 3 3 | 12 13 | 348 | 0.015667 | | 3 2 1 1 | 3 3 3 3 | 13 13 | 349 | 0.006431 | | 4 2 2 1 | 1 2 1 2 | 16 7 | 184 | 0.008695 | | 4 2 2 1 | 1 1 1 3 | 16 11 | 296 | -0.012478 | | 4 2 2 1 | 2 1 1 3 | 17 11 | 297 | 0.007912 | | 4 2 2 1 | 2 3 1 3 | 17 13 | 353 | -0.005944 | | 1 2 3 1 | 2 2 1 1 | 19 2 | 47 | 0.017288 | | 1 2 3 1 | 6 2 1 1 | 23 2 | 51 | -0.012424 | | 1 2 3 1 | 10 2 1 1 | 27 2 | 55 | -0.012053 | | 1 2 3 1 | 11 2 1 1 | 28 2 | 56 | -0.009768 | | 1 2 3 1 | 1 1 1 3 | 18 11 | 298 | 0.006472 | | 1 2 3 1 | 2 2 1 3 | 19 12 | 327 | 0.009348 | | 3 1 1 2 | 2 1 1 1 | 2 16 | 422 | -0.012053 | | 3 1 1 2 | 2 2 1 1 | 2 17 | 450 | -0.009768 | | 3 1 1 2 | 2 3 2 1 | 7 18 | 483 | 0.008695 | | 3 1 1 2 | 1 3 3 1 | 11 18 | 487 | -0.012478 | | 3 1 1 2 | 1 4 3 1 | 11 19 | 515 | 0.007912 | | 3 1 1 2 | 3 4 3 1 | 13 19 | 517 | -0.005944 | | 3 1 1 2 | 1 5 3 1 | 11 20 | 543 | 0.006472 | | 3 1 1 2 | 2 6 1 1 | 2 21 | 562 | -0.017288 | | 3 1 1 2 | 2 6 3 1 | 12 21 | 572 | -0.009348 | | 3 1 1 2 | 2 10 1 1 | 2 25 | 674 | 0.012424 | | 4 1 2 2 | 1 3 1 1 | 16 18 | 492 | 0.006532 | | 1 1 3 2 | 4 1 1 1 | 21 16 | 441 | 0.007610 | | 1 1 3 2 | 10 8 1 1 | 27 23 | 643 | 0.007610 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.006370 | | 4 1 1 1 | 1 2 3 2 | 5 13 | 981 | 0.006619 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.006433 | | 4 1 1 1 | 1 9 1 2 | 1 20 | 1089 | 0.009608 | | 4 1 1 1 | 2 9 1 2 | 2 20 | 1090 | -0.010345 | | 4 1 1 1 | 1 9 3 2 | 5 20 | 1093 | -0.007415 | | 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.006611 | | 4 1 1 1 | 1 10 3 2 | 5 21 | 1109 | 0.007035 | | 4 1 1 1 | 1 11 1 2 | 1 22 | 1121 | -0.025171 | | 4 1 1 1 | 1 11 2 2 | 3 22 | 1123 | -0.009819 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.018602 | | 4 1 1 1 | 2 11 3 2 | 6 22 | 1126 | -0.023273 | | 4 1 1 1 | 1 2 1 3 | 1 24 | 1153 | -0.009036 | | 4 1 1 1 | 2 8 3 3 | 6 30 | 1254 | -0.005976 | | 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | 0.007750 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.010914 | | 4 1 1 1 | 1 11 3 3 | 5 33 | 1301 | -0.010086 | | 3 1 2 1 | 1 2 1 2 | 7 13 | 983 | -0.006983 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.010914 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.006812 | | 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | 0.016210 | | 3 1 2 1 | 4 9 1 2 | 10 20 | 1098 | -0.009508 | | 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | 0.025372 | | 3 1 2 1 | 1 10 1 2 | 7 21 | 1111 | 0.008220 | | 3 1 2 1 | 2 10 1 2 | 8 21 | 1112 | 0.010240 | | 3 1 2 1 | 1 11 1 2 | 7 22 | 1127 | -0.006541 | | 3 1 2 1 | 2 11 1 2 | 8 22 | 1128 | -0.008913 | | 3 1 2 1 | 5 2 1 3 | 11 24 | 1163 | -0.012067 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.006812 | | 3 1 2 1 | 2 11 1 3 | 8 33 | 1304 | -0.009608 | | 3 1 2 1 | 3 11 1 3 | 9 33 | 1305 | -0.010345 | | 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | 0.007750 | | 2 1 3 1 | 3 8 1 2 | 14 19 | 1086 | -0.010086 | | 2 1 3 1 | 3 9 1 2 | 14 20 | 1102 | -0.007938 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.023203 | | 2 1 3 1 | 5 1 1 3 | 16 23 | 1152 | -0.010646 | | 2 1 3 1 | 5 2 1 3 | 16 24 | 1168 | -0.014821 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.006433 | | 2 1 3 1 | 1 11 1 3 | 12 33 | 1308 | 0.007415 | | 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | 0.016210 | | 4 2 1 2 | 1 1 1 1 | 1 34 | 1313 | -0.009508 | | 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | 0.025372 | | 4 2 1 2 | 1 1 3 1 | 5 34 | 1317 | -0.007938 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.018602 | | 4 2 1 2 | 2 5 1 1 | 2 38 | 1378 | -0.014821 | | 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.006611 | | 3 2 2 2 | 2 2 1 1 | 8 35 | 1336 | -0.023273 | | 3 2 2 2 | 3 2 1 1 | 9 35 | 1337 | -0.006541 | | 3 2 2 2 | 4 2 1 1 | 10 35 | 1338 | -0.008913 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.023203 | | 3 2 2 2 | 1 4 1 1 | 7 37 | 1367 | -0.010646 | | 3 2 2 2 | 2 4 1 1 | 8 37 | 1368 | -0.009036 | | 3 2 2 2 | 1 5 1 1 | 7 38 | 1383 | -0.012067 | | 2 2 3 2 | 1 1 1 1 | 12 34 | 1324 | 0.007035 | | 2 2 3 2 | 3 1 1 1 | 14 34 | 1326 | -0.008220 | | 2 2 3 2 | 4 1 1 1 | 15 34 | 1327 | 0.010240 | | 2 2 3 2 | 2 2 1 1 | 13 35 | 1341 | -0.025171 | | 2 2 3 2 | 4 2 1 1 | 15 35 | 1343 | -0.009819 | | 3 3 2 3 | 2 5 1 1 | 8 43 | 1464 | -0.005976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.005822 ******************************************************************************* -------------------------- 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. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9834233696 26.7603111505 2 1.0032635840 27.3001908494 3 1.2701468393 34.5624536474 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.706298702495829 @@ 4 2 -108.686458488017848 @@ 4 3 -108.419575232763691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1303 % Double Excitation Contribution (+/-): 0.2626 % / 0.6071 % ||T1||/||T2|| : 10.6762 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 | | 0.688947 | | 3 2 | 1 1 | 7 | | 0.688947 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.022013 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.022013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.2924 % / 0.7436 % ||T1||/||T2|| : 9.7737 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 | | -0.694660 | | 3 2 | 1 1 | 7 | | 0.694660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.022904 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.022741 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.022741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5024 % Double Excitation Contribution (+/-): 0.1125 % / 0.3851 % ||T1||/||T2|| : 14.1407 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 | | 0.606470 | | 3 2 | 2 1 | 8 | | 0.606470 | | 4 1 | 1 3 | 5 | | -0.470001 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003199 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 29 | -0.003199 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 31 | 0.003265 | | 3 2 1 1 | 2 2 2 1 | 7 2 | (-) 35 | -0.004041 | | 3 2 1 1 | 4 2 2 1 | 9 2 | (-) 37 | -0.003577 | | 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 38 | 0.003789 | | 3 2 1 1 | 1 2 3 1 | 11 2 | (-) 39 | 0.005493 | | 3 2 1 1 | 2 2 3 1 | 12 2 | (-) 40 | -0.003591 | | 3 2 1 1 | 3 2 3 1 | 13 2 | (-) 41 | -0.004805 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 58 | -0.003265 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 147 | 0.003155 | | 3 2 1 1 | 2 2 1 2 | 2 7 | (-) 170 | 0.004041 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 174 | -0.003155 | | 3 2 1 1 | 2 4 1 2 | 2 9 | (-) 226 | 0.003577 | | 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 254 | -0.003789 | | 3 2 1 1 | 2 1 1 3 | 2 11 | (+) 282 | -0.004780 | | 3 2 1 1 | 2 1 1 3 | 2 11 | (-) 282 | -0.005493 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.010737 | | 3 2 1 1 | 1 2 1 3 | 1 12 | (+) 309 | 0.004780 | | 3 2 1 1 | 2 2 1 3 | 2 12 | (-) 310 | 0.003591 | | 3 2 1 1 | 3 2 1 3 | 3 12 | (+) 311 | -0.002966 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.010737 | | 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 321 | -0.004813 | | 3 2 1 1 | 2 3 1 3 | 2 13 | (+) 338 | 0.002966 | | 3 2 1 1 | 2 3 1 3 | 2 13 | (-) 338 | 0.004805 | | 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 348 | 0.004813 | | 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.006678 | | 4 2 2 1 | 2 1 1 3 | 17 11 | (-) 297 | 0.002964 | | 4 2 2 1 | 2 2 1 3 | 17 12 | (-) 325 | -0.005234 | | 1 2 3 1 | 2 2 1 1 | 19 2 | (-) 47 | -0.005401 | | 1 2 3 1 | 6 2 1 1 | 23 2 | (-) 51 | 0.004321 | | 1 2 3 1 | 10 2 1 1 | 27 2 | (+) 55 | -0.003968 | | 1 2 3 1 | 10 2 1 1 | 27 2 | (-) 55 | 0.007070 | | 1 2 3 1 | 11 2 1 1 | 28 2 | (+) 56 | -0.002841 | | 1 2 3 1 | 11 2 1 1 | 28 2 | (-) 56 | 0.005453 | | 1 2 3 1 | 4 2 1 2 | 21 7 | (-) 189 | -0.003075 | | 1 2 3 1 | 10 2 1 2 | 27 7 | (+) 195 | -0.002943 | | 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | 0.003417 | | 1 2 3 1 | 10 1 1 3 | 27 11 | (+) 307 | -0.002928 | | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | 0.004327 | | 1 2 3 1 | 10 3 1 3 | 27 13 | (+) 363 | 0.003137 | | 3 1 1 2 | 2 1 1 1 | 2 16 | (+) 422 | -0.003968 | | 3 1 1 2 | 2 1 1 1 | 2 16 | (-) 422 | -0.007070 | | 3 1 1 2 | 2 1 2 1 | 7 16 | (+) 427 | -0.002943 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (+) 431 | -0.002928 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | -0.004327 | | 3 1 1 2 | 3 1 3 1 | 13 16 | (+) 433 | 0.003137 | | 3 1 1 2 | 2 2 1 1 | 2 17 | (+) 450 | -0.002841 | | 3 1 1 2 | 2 2 1 1 | 2 17 | (-) 450 | -0.005453 | | 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.006678 | | 3 1 1 2 | 1 4 3 1 | 11 19 | (-) 515 | -0.002964 | | 3 1 1 2 | 2 4 3 1 | 12 19 | (-) 516 | 0.005234 | | 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | -0.003417 | | 3 1 1 2 | 2 6 1 1 | 2 21 | (-) 562 | -0.005401 | | 3 1 1 2 | 2 8 2 1 | 7 23 | (-) 623 | 0.003075 | | 3 1 1 2 | 2 10 1 1 | 2 25 | (-) 674 | 0.004321 | | 4 1 2 2 | 1 6 1 1 | 16 21 | (+) 576 | -0.003791 | | 1 1 3 2 | 4 6 1 1 | 21 21 | (-) 581 | 0.003195 | | 1 1 3 2 | 2 8 1 1 | 19 23 | (+) 635 | -0.003108 | | 1 1 3 2 | 2 8 1 1 | 19 23 | (-) 635 | 0.003195 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.005280 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.005898 | | 4 1 1 1 | 1 2 3 2 | 5 13 | (-) 981 | 0.006192 | | 4 1 1 1 | 2 3 2 2 | 4 14 | (-) 996 | 0.003954 | | 4 1 1 1 | 1 3 3 2 | 5 14 | (-) 997 | 0.003441 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.003893 | | 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.003273 | | 4 1 1 1 | 1 9 1 2 | 1 20 | (+) 1089 | -0.003366 | | 4 1 1 1 | 1 9 1 2 | 1 20 | (-) 1089 | -0.004241 | | 4 1 1 1 | 2 9 1 2 | 2 20 | (+) 1090 | -0.003781 | | 4 1 1 1 | 2 9 1 2 | 2 20 | (-) 1090 | 0.004544 | | 4 1 1 1 | 1 9 3 2 | 5 20 | (-) 1093 | 0.003276 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | 0.004797 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | -0.003121 | | 4 1 1 1 | 1 11 1 2 | 1 22 | (-) 1121 | 0.009970 | | 4 1 1 1 | 1 11 2 2 | 3 22 | (-) 1123 | 0.003874 | | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.007869 | | 4 1 1 1 | 2 11 3 2 | 6 22 | (+) 1126 | -0.003931 | | 4 1 1 1 | 2 11 3 2 | 6 22 | (-) 1126 | 0.009145 | | 4 1 1 1 | 1 2 1 3 | 1 24 | (-) 1153 | 0.003869 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | 0.003982 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | -0.004671 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.007174 | | 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.003273 | | 4 1 1 1 | 1 11 3 3 | 5 33 | (-) 1301 | 0.004427 | | 3 1 2 1 | 1 2 1 2 | 7 13 | (-) 983 | -0.004672 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.004460 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.007174 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.003963 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.005345 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.003924 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.003111 | | 3 1 2 1 | 3 9 1 2 | 9 20 | (+) 1097 | 0.003180 | | 3 1 2 1 | 3 9 1 2 | 9 20 | (-) 1097 | -0.007027 | | 3 1 2 1 | 4 9 1 2 | 10 20 | (-) 1098 | 0.004041 | | 3 1 2 1 | 5 9 1 2 | 11 20 | (+) 1099 | 0.009639 | | 3 1 2 1 | 5 9 1 2 | 11 20 | (-) 1099 | -0.011031 | | 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | -0.003619 | | 3 1 2 1 | 2 10 1 2 | 8 21 | (+) 1112 | 0.003084 | | 3 1 2 1 | 2 10 1 2 | 8 21 | (-) 1112 | -0.004576 | | 3 1 2 1 | 2 11 1 2 | 8 22 | (-) 1128 | 0.003470 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.003580 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.003713 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.003963 | | 3 1 2 1 | 2 11 1 3 | 8 33 | (+) 1304 | 0.003366 | | 3 1 2 1 | 2 11 1 3 | 8 33 | (-) 1304 | 0.004241 | | 3 1 2 1 | 3 11 1 3 | 9 33 | (+) 1305 | -0.003781 | | 3 1 2 1 | 3 11 1 3 | 9 33 | (-) 1305 | 0.004544 | | 2 1 3 1 | 4 2 1 2 | 15 13 | (-) 991 | 0.003954 | | 2 1 3 1 | 5 2 1 2 | 16 13 | (-) 992 | 0.003441 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | 0.003982 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | -0.004671 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.003580 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.003713 | | 2 1 3 1 | 3 8 1 2 | 14 19 | (-) 1086 | 0.004427 | | 2 1 3 1 | 3 9 1 2 | 14 20 | (-) 1102 | 0.003462 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.009867 | | 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | 0.003754 | | 2 1 3 1 | 5 2 1 3 | 16 24 | (-) 1168 | 0.003787 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.004460 | | 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.003111 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.003893 | | 2 1 3 1 | 1 11 1 3 | 12 33 | (-) 1308 | -0.003276 | | 2 1 3 1 | 5 11 1 3 | 16 33 | (+) 1312 | 0.003180 | | 2 1 3 1 | 5 11 1 3 | 16 33 | (-) 1312 | -0.007027 | | 4 2 1 2 | 1 1 1 1 | 1 34 | (-) 1313 | 0.004041 | | 4 2 1 2 | 2 1 1 1 | 2 34 | (+) 1314 | 0.009639 | | 4 2 1 2 | 2 1 1 1 | 2 34 | (-) 1314 | -0.011031 | | 4 2 1 2 | 1 1 3 1 | 5 34 | (-) 1317 | 0.003462 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.005345 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.007869 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.003924 | | 4 2 1 2 | 2 5 1 1 | 2 38 | (+) 1378 | 0.003931 | | 4 2 1 2 | 2 5 1 1 | 2 38 | (-) 1378 | 0.003787 | | 3 2 2 2 | 2 2 1 1 | 8 35 | (-) 1336 | 0.009145 | | 3 2 2 2 | 4 2 1 1 | 10 35 | (-) 1338 | 0.003470 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.009867 | | 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | 0.003754 | | 3 2 2 2 | 2 4 1 1 | 8 37 | (-) 1368 | 0.003869 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | 0.004797 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | -0.003121 | | 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | 0.003619 | | 2 2 3 2 | 4 1 1 1 | 15 34 | (+) 1327 | 0.003084 | | 2 2 3 2 | 4 1 1 1 | 15 34 | (-) 1327 | -0.004576 | | 2 2 3 2 | 2 2 1 1 | 13 35 | (-) 1341 | 0.009970 | | 2 2 3 2 | 4 2 1 1 | 15 35 | (-) 1343 | 0.003874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.002822 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 : -109.6897220720673261 Iter. 1: Coupled cluster CCSD energy : -109.7008178009949262 Iter. 2: Coupled cluster CCSD energy : -109.7039330991462407 Iter. 3: Coupled cluster CCSD energy : -109.7039384996688796 Iter. 4: Coupled cluster CCSD energy : -109.7039412347078837 Iter. 5: Coupled cluster CCSD energy : -109.7039407449265269 Iter. 6: Coupled cluster CCSD energy : -109.7039407708506644 Iter. 7: Coupled cluster CCSD energy : -109.7039408489668091 Iter. 8: Coupled cluster CCSD energy : -109.7039408445264854 CCSD energy converged to within 0.10D-07 is -109.703940844526 Final 2-norm of the CC vector function: 5.89786544D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.4829487154 Total RSTAR energy: -109.6897220721 Total CCSD energy: -109.7039408445 +--------------------------------------------+ ! 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 0.5396041941 14.6833770463 2 0.7204465770 19.6043486100 3 0.7590354253 20.6544045872 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.164336650451474 @@ 1 2 -108.983494267506885 @@ 1 3 -108.944905419213725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2595 % Double Excitation Contribution : 3.7405 % ||T1||/||T2|| : 5.0729 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 | | 0.978830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.040076 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.106068 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063169 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.058422 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7128 % Double Excitation Contribution : 3.2872 % ||T1||/||T2|| : 5.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.801586 | | 1 1 | 2 3 | 24 | | -0.552960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.056048 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.042000 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.039368 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.052378 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.037780 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.037780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9879 % Double Excitation Contribution : 3.0121 % ||T1||/||T2|| : 5.6744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.559536 | | 1 1 | 2 3 | 24 | | 0.796234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.038441 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.043624 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.081087 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.038248 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.038248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034711 -------------------------- 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 0.5219525704 14.2030519318 2 0.6113815588 16.6365384964 3 0.6844702854 18.6253839175 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.181988274152900 @@ 1 2 -109.092559285691010 @@ 1 3 -109.019470559083061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.1502 % / 0.7774 % ||T1||/||T2|| : 10.3345 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 | | 0.991298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.044890 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030668 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.029428 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.029428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6590 % Double Excitation Contribution (+/-): 0.0553 % / 0.2858 % ||T1||/||T2|| : 17.0947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.018615 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017112 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199659 Printed all double excitations greater than 0.011680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9861 % Double Excitation Contribution (+/-): 0.3037 % / 0.7102 % ||T1||/||T2|| : 9.8805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.975617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.022276 | | 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | -0.020355 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.023605 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.029454 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023286 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.021918 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023286 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.021918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020139 ******************************************************************************* -------------------------- 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 0.4809518878 13.0873666062 2 0.6821292962 18.5616823592 3 0.8331474231 22.6710946332 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.222988956696938 @@ 2 2 -109.021811548347060 @@ 2 3 -108.870793421438506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7966 % Double Excitation Contribution : 4.2034 % ||T1||/||T2|| : 4.7739 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 | | 0.975002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055054 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138938 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.069099 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.042204 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.041304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2143 % Double Excitation Contribution : 3.7857 % ||T1||/||T2|| : 5.0413 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 | | 0.968751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.060691 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.041001 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.068511 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051891 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047862 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064516 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4930 % Double Excitation Contribution : 2.5070 % ||T1||/||T2|| : 6.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.973025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.039177 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.049145 | | 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.034206 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.042956 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.033173 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.032853 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.036707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031667 ******************************************************************************* -------------------------- 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 0.4201015599 11.4315449538 2 0.6680942130 18.1797683183 3 0.7661511565 20.8480334824 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.283839284619049 @@ 2 2 -109.035846631529481 @@ 2 3 -108.937789688027735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3807 % Double Excitation Contribution (+/-): 0.0770 % / 0.5423 % ||T1||/||T2|| : 12.6675 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 | | 0.983518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.041286 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023541 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020138 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7585 % Double Excitation Contribution (+/-): 0.3127 % / 0.9288 % ||T1||/||T2|| : 8.9190 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 | | 0.974455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.031133 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.033804 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026047 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023960 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.022742 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3460 % Double Excitation Contribution (+/-): 0.1113 % / 0.5427 % ||T1||/||T2|| : 12.3246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964283 | | 2 1 | 3 3 | 13 | | 0.208624 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.024962 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.022571 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024674 | | 1 1 2 1 | 9 7 1 2 | 24 18 | (-) 500 | 0.016387 | | 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.016309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016175 ******************************************************************************* -------------------------- 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 0.4809518878 13.0873666062 2 0.6821292962 18.5616823592 3 0.8331474231 22.6710946332 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.222988956696938 @@ 3 2 -109.021811548347060 @@ 3 3 -108.870793421438492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7966 % Double Excitation Contribution : 4.2034 % ||T1||/||T2|| : 4.7739 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 | | 0.975002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055054 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138938 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.069099 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.041304 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.042204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2143 % Double Excitation Contribution : 3.7857 % ||T1||/||T2|| : 5.0413 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 | | 0.968751 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.060691 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.041001 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.068511 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064516 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050979 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.051891 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.047862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4930 % Double Excitation Contribution : 2.5070 % ||T1||/||T2|| : 6.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.973025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.039177 | | 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.034206 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.049145 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.042956 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.033173 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.032853 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.036707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031667 ******************************************************************************* -------------------------- 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 0.4201015599 11.4315449538 2 0.6680942130 18.1797683183 3 0.7661511565 20.8480334824 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.283839284619049 @@ 3 2 -109.035846631529481 @@ 3 3 -108.937789688027721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3807 % Double Excitation Contribution (+/-): 0.0770 % / 0.5423 % ||T1||/||T2|| : 12.6675 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 | | 0.983518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.041286 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023541 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021013 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7585 % Double Excitation Contribution (+/-): 0.3127 % / 0.9288 % ||T1||/||T2|| : 8.9190 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 | | 0.974455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.031133 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.033804 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.022742 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023845 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026047 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.023960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3460 % Double Excitation Contribution (+/-): 0.1113 % / 0.5427 % ||T1||/||T2|| : 12.3246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964283 | | 3 1 | 3 3 | 13 | | 0.208624 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.024962 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.022571 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024674 | | 1 1 3 1 | 7 7 1 2 | 24 18 | (-) 500 | 0.016387 | | 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.016309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016175 ******************************************************************************* -------------------------- 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 0.9912707615 26.9738495475 2 0.9994295955 27.1958627147 3 1.1617670806 31.6132903932 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.712670083018580 @@ 4 2 -108.704511249000504 @@ 4 3 -108.542173763909645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4426 % Double Excitation Contribution : 8.5574 % ||T1||/||T2|| : 3.2689 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 | | 0.668964 | | 3 2 | 1 1 | 7 | | 0.668964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.192340 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.066945 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.066945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.191251 Printed all double excitations greater than 0.058506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0276 % Double Excitation Contribution : 3.9724 % ||T1||/||T2|| : 4.9167 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 | | -0.684859 | | 3 2 | 1 1 | 7 | | 0.684859 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.045304 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.045304 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.059163 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.059163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2366 % Double Excitation Contribution : 89.7634 % ||T1||/||T2|| : 0.3377 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 | | 0.149851 | | 3 2 | 1 1 | 7 | | 0.149851 | | 4 1 | 1 3 | 5 | | 0.236641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.863677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.063989 Printed all double excitations greater than 0.189487 ******************************************************************************* -------------------------- 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 0.9797242359 26.6596526033 2 0.9900043898 26.9393898205 3 1.1374478511 30.9515304954 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.724216608612238 @@ 4 2 -108.713936454721122 @@ 4 3 -108.566492993414286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8589 % Double Excitation Contribution (+/-): 0.2581 % / 0.8829 % ||T1||/||T2|| : 9.3079 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 | | 0.688527 | | 3 2 | 1 1 | 7 | | 0.688527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029797 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7789 % Double Excitation Contribution (+/-): 0.2956 % / 2.9255 % ||T1||/||T2|| : 5.4813 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 | | -0.686466 | | 3 2 | 1 1 | 7 | | 0.686466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.124523 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.038216 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.038216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2001 % Double Excitation Contribution (+/-): 1.4564 % / 77.3435 % ||T1||/||T2|| : 0.5187 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 | | -0.321070 | | 3 2 | 1 1 | 7 | | 0.321070 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.184195 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.184195 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.798407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.092087 Printed all double excitations greater than 0.177539 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 : -109.7039408445264854 Iter. 1: Coupled cluster CC3 energy : -109.7071668319668447 Iter. 2: Coupled cluster CC3 energy : -109.7072799308873670 Iter. 3: Coupled cluster CC3 energy : -109.7073497915533693 Iter. 4: Coupled cluster CC3 energy : -109.7073543568587013 Iter. 5: Coupled cluster CC3 energy : -109.7073534281476270 Iter. 6: Coupled cluster CC3 energy : -109.7073534281792888 CC3 energy converged to within 0.10D-07 is -109.707353428179 Final 2-norm of the CC vector function: 4.62417298D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.4829487154 Total RSTAR energy: -109.7039408445 Total CC3 energy: -109.7073534282 +--------------------------------------------+ ! 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= 0.759035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5405163700 14.7081986147 2 0.7206840867 19.6108115759 3 0.7589169312 20.6511801973 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.166837058220580 @@ 1 2 -108.986669341526309 @@ 1 3 -108.948436497017184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7521 % Double Excitation Contribution : 4.2479 % ||T1||/||T2|| : 4.7477 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 | | 0.976234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.045687 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.112865 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065530 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062592 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1385 % Double Excitation Contribution : 3.8615 % ||T1||/||T2|| : 4.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.778191 | | 1 1 | 2 3 | 24 | | -0.580669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.063547 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.042927 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.044804 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.056077 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.043358 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.043358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4758 % Double Excitation Contribution : 3.5242 % ||T1||/||T2|| : 5.2321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.571387 | | 1 1 | 2 3 | 24 | | 0.784647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.046182 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.052685 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.081827 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.042550 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.042550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 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= 0.758917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540516 14.708198 2 0.720684 19.610809 3 0.758917 20.651178 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.948436576645832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7521 % Double Excitation Contribution : 4.2479 % ||T1||/||T2|| : 4.7477 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 | | 0.976234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.045687 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.112865 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065530 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062592 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1385 % Double Excitation Contribution : 3.8615 % ||T1||/||T2|| : 4.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.778192 | | 1 1 | 2 3 | 24 | | -0.580666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.063547 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.042927 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.044804 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.056077 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.043358 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.043358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4758 % Double Excitation Contribution : 3.5242 % ||T1||/||T2|| : 5.2321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.571385 | | 1 1 | 2 3 | 24 | | 0.784648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.046182 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.052685 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.081827 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.042550 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.042550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 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= 0.720684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540516 14.708191 2 0.720684 19.610802 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.986669710898965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7576 % Double Excitation Contribution : 4.2424 % ||T1||/||T2|| : 4.7509 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 | | 0.976262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.045619 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.112787 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065512 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062549 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1461 % Double Excitation Contribution : 3.8539 % ||T1||/||T2|| : 4.9948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.778300 | | 1 1 | 2 3 | 24 | | -0.580583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.063434 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.042915 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.044713 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.056056 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.043266 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.043266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039263 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540509 14.707995 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.166844556705669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7834 % Double Excitation Contribution : 4.2166 % ||T1||/||T2|| : 4.7661 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 | | 0.976396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.045284 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.112411 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065415 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062358 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041069 -------------------------- 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= 0.684470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5231618970 14.2359593823 2 0.6122926297 16.6613299946 3 0.6864144865 18.6782883195 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.184191531216541 @@ 1 2 -109.095060798518304 @@ 1 3 -109.020938941678153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9599 % Double Excitation Contribution (+/-): 0.1689 % / 0.8712 % ||T1||/||T2|| : 9.7540 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 | | 0.990493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047533 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032370 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.031390 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.031390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6276 % Double Excitation Contribution (+/-): 0.0613 % / 0.3111 % ||T1||/||T2|| : 16.3555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019847 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017532 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7722 % Double Excitation Contribution (+/-): 0.3735 % / 0.8542 % ||T1||/||T2|| : 8.9694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.974134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.024306 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.027689 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.034238 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026865 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023335 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026865 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022161 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= 0.686414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523163 14.235997 2 0.612293 16.661343 3 0.686418 18.678397 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.020934931335063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9599 % Double Excitation Contribution (+/-): 0.1689 % / 0.8712 % ||T1||/||T2|| : 9.7540 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 | | 0.990493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047533 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032370 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.031390 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.031390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6276 % Double Excitation Contribution (+/-): 0.0613 % / 0.3111 % ||T1||/||T2|| : 16.3555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019847 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017532 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7722 % Double Excitation Contribution (+/-): 0.3735 % / 0.8542 % ||T1||/||T2|| : 8.9694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.974134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.024306 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.027689 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.034238 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026865 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023335 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026865 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022161 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= 0.612293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523154 14.235758 2 0.612285 16.661134 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.095068012347113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9619 % Double Excitation Contribution (+/-): 0.1686 % / 0.8696 % ||T1||/||T2|| : 9.7635 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 | | 0.990511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047482 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032342 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.031358 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.031358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6281 % Double Excitation Contribution (+/-): 0.0612 % / 0.3107 % ||T1||/||T2|| : 16.3667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019825 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017526 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.012197 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523150 14.235626 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.184203791988779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9645 % Double Excitation Contribution (+/-): 0.1682 % / 0.8673 % ||T1||/||T2|| : 9.7762 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 | | 0.990527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047409 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032302 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.031313 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.031313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020352 ******************************************************************************* -------------------------- 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= 0.833147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4814677833 13.1014048368 2 0.6833246966 18.5942108585 3 0.8323491634 22.6493728834 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.225885644852781 @@ 2 2 -109.024028731608652 @@ 2 3 -108.875004264732951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3648 % Double Excitation Contribution : 4.6352 % ||T1||/||T2|| : 4.5359 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 | | 0.972778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061809 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.145177 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070942 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.045045 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.044217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2816 % Double Excitation Contribution : 4.7184 % ||T1||/||T2|| : 4.4938 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 | | 0.963902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.072370 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080907 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.061294 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051686 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074865 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2010 % Double Excitation Contribution : 2.7990 % ||T1||/||T2|| : 5.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.971993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.043803 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.051169 | | 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.035869 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.045323 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.035937 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.034090 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.037794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033460 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= 0.832349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481468 13.101402 2 0.683324 18.594187 3 0.832350 22.649385 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.875003821004526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3648 % Double Excitation Contribution : 4.6352 % ||T1||/||T2|| : 4.5359 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 | | 0.972778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061809 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.145177 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070942 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.045045 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.044217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2816 % Double Excitation Contribution : 4.7184 % ||T1||/||T2|| : 4.4938 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 | | 0.963902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.072370 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080907 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.061294 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051686 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074865 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2010 % Double Excitation Contribution : 2.7990 % ||T1||/||T2|| : 5.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.971993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.043803 | | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.051169 | | 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.035869 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.045323 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.035937 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.034090 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.037794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033460 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= 0.683324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481461 13.101224 2 0.683271 18.592761 Converged root to diff. 0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.024082030551781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3841 % Double Excitation Contribution : 4.6159 % ||T1||/||T2|| : 4.5458 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 | | 0.972882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061474 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.144899 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070881 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044926 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.044095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3275 % Double Excitation Contribution : 4.6725 % ||T1||/||T2|| : 4.5169 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 | | 0.964140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071760 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080258 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.060838 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051554 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074384 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195272 Printed all double excitations greater than 0.043232 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481457 13.101106 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.225896622085799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4077 % Double Excitation Contribution : 4.5923 % ||T1||/||T2|| : 4.5580 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 | | 0.973004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061069 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.144554 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070803 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044780 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.043947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195354 Printed all double excitations greater than 0.042859 ******************************************************************************* -------------------------- 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= 0.766151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4211927113 11.4612366944 2 0.6693904638 18.2150410973 3 0.7651826735 20.8216797188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.286160716850290 @@ 2 2 -109.037962964367779 @@ 2 3 -108.942170754702275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3227 % Double Excitation Contribution (+/-): 0.0853 % / 0.5920 % ||T1||/||T2|| : 12.1093 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 | | 0.983178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042910 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024221 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021251 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.022253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4587 % Double Excitation Contribution (+/-): 0.3904 % / 1.1509 % ||T1||/||T2|| : 7.9926 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 | | 0.972646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036972 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039760 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030692 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025881 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.026843 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.025648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2737 % Double Excitation Contribution (+/-): 0.1252 % / 0.6011 % ||T1||/||T2|| : 11.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.963493 | | 2 1 | 3 3 | 13 | | 0.209847 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.027176 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.023249 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017044 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= 0.765183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421192 11.461225 2 0.669388 18.214978 3 0.765183 20.821688 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.942170451388264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3227 % Double Excitation Contribution (+/-): 0.0853 % / 0.5920 % ||T1||/||T2|| : 12.1093 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 | | 0.983178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042910 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024221 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021251 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.022253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4587 % Double Excitation Contribution (+/-): 0.3904 % / 1.1509 % ||T1||/||T2|| : 7.9926 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 | | 0.972646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036972 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039760 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030692 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025881 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.026843 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.025648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2737 % Double Excitation Contribution (+/-): 0.1252 % / 0.6011 % ||T1||/||T2|| : 11.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.963493 | | 2 1 | 3 3 | 13 | | 0.209847 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.027176 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.023249 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017044 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= 0.669388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421180 11.460896 2 0.669349 18.213901 Converged root to diff. 0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.038004874275302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3241 % Double Excitation Contribution (+/-): 0.0851 % / 0.5908 % ||T1||/||T2|| : 12.1225 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 | | 0.983189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042867 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024209 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021223 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.022224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4681 % Double Excitation Contribution (+/-): 0.3879 % / 1.1440 % ||T1||/||T2|| : 8.0174 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 | | 0.972707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036779 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039573 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030543 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025837 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.026709 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.025608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024754 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421157 11.460269 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.286196283237558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.0845 % / 0.5874 % ||T1||/||T2|| : 12.1581 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 | | 0.983217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042742 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024170 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021154 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.022149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016395 ******************************************************************************* -------------------------- 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= 0.833147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4814677833 13.1014048368 2 0.6833246966 18.5942108585 3 0.8323491634 22.6493728834 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.225885644852781 @@ 3 2 -109.024028731608652 @@ 3 3 -108.875004264732951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3648 % Double Excitation Contribution : 4.6352 % ||T1||/||T2|| : 4.5359 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 | | 0.972778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061809 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.145177 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070942 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044217 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.045045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2816 % Double Excitation Contribution : 4.7184 % ||T1||/||T2|| : 4.4938 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 | | 0.963902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.072370 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080907 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074865 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054778 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.061294 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2010 % Double Excitation Contribution : 2.7990 % ||T1||/||T2|| : 5.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.971993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.043803 | | 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.035869 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.051169 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.045323 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.035937 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.034090 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.037794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033460 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= 0.832349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481468 13.101402 2 0.683324 18.594187 3 0.832350 22.649385 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.875003821004526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3648 % Double Excitation Contribution : 4.6352 % ||T1||/||T2|| : 4.5359 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 | | 0.972778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061809 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.145177 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070942 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044217 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.045045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2816 % Double Excitation Contribution : 4.7184 % ||T1||/||T2|| : 4.4938 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 | | 0.963902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.072370 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080907 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074865 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054778 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.061294 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2010 % Double Excitation Contribution : 2.7990 % ||T1||/||T2|| : 5.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.971993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.043803 | | 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.035869 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.051169 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.045323 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.035937 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.034090 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.037794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033460 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= 0.683324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481461 13.101224 2 0.683271 18.592761 Converged root to diff. 0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.024082030551781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3841 % Double Excitation Contribution : 4.6159 % ||T1||/||T2|| : 4.5458 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 | | 0.972882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061474 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.144899 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070881 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044095 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.044926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3275 % Double Excitation Contribution : 4.6725 % ||T1||/||T2|| : 4.5169 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 | | 0.964140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071760 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080258 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074384 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054648 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.060838 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195272 Printed all double excitations greater than 0.043232 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481457 13.101106 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.225896622085799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4077 % Double Excitation Contribution : 4.5923 % ||T1||/||T2|| : 4.5580 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 | | 0.973004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061069 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.144554 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070803 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.043947 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.044780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195354 Printed all double excitations greater than 0.042859 ******************************************************************************* -------------------------- 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= 0.766151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4211927113 11.4612366944 2 0.6693904638 18.2150410973 3 0.7651826735 20.8216797188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.286160716850290 @@ 3 2 -109.037962964367779 @@ 3 3 -108.942170754702261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3227 % Double Excitation Contribution (+/-): 0.0853 % / 0.5920 % ||T1||/||T2|| : 12.1093 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 | | 0.983178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042910 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024221 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022253 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4587 % Double Excitation Contribution (+/-): 0.3904 % / 1.1509 % ||T1||/||T2|| : 7.9926 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 | | 0.972646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036972 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039760 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026843 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025648 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030692 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2737 % Double Excitation Contribution (+/-): 0.1252 % / 0.6011 % ||T1||/||T2|| : 11.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.963493 | | 3 1 | 3 3 | 13 | | 0.209847 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.027176 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.023249 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017044 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= 0.765183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421192 11.461225 2 0.669388 18.214978 3 0.765183 20.821688 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.942170451388250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3227 % Double Excitation Contribution (+/-): 0.0853 % / 0.5920 % ||T1||/||T2|| : 12.1093 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 | | 0.983178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042910 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024221 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022253 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4587 % Double Excitation Contribution (+/-): 0.3904 % / 1.1509 % ||T1||/||T2|| : 7.9926 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 | | 0.972646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036972 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039760 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026843 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025648 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030692 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2737 % Double Excitation Contribution (+/-): 0.1252 % / 0.6011 % ||T1||/||T2|| : 11.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.963493 | | 3 1 | 3 3 | 13 | | 0.209847 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.027176 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.023249 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017044 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= 0.669388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421180 11.460896 2 0.669349 18.213901 Converged root to diff. 0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.038004874275302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3241 % Double Excitation Contribution (+/-): 0.0851 % / 0.5908 % ||T1||/||T2|| : 12.1225 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 | | 0.983189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042867 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024209 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022224 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4681 % Double Excitation Contribution (+/-): 0.3879 % / 1.1440 % ||T1||/||T2|| : 8.0174 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 | | 0.972707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036779 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039573 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026709 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025608 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030543 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024754 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421157 11.460269 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.286196283237558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.0845 % / 0.5874 % ||T1||/||T2|| : 12.1581 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 | | 0.983217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042742 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024170 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022149 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016395 ******************************************************************************* -------------------------- 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= 1.161767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9865809896 26.8462343622 2 0.9998165875 27.2063933020 3 1.0992777518 29.9128692573 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.720772438581889 @@ 4 2 -108.707536840678785 @@ 4 3 -108.608075676393000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9782 % Double Excitation Contribution : 16.0218 % ||T1||/||T2|| : 2.2894 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 | | 0.640401 | | 3 2 | 1 1 | 7 | | 0.640401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.308434 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.086983 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.086983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.183279 Printed all double excitations greater than 0.080054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1168 % Double Excitation Contribution : 4.8832 % ||T1||/||T2|| : 4.4135 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 | | -0.681597 | | 3 2 | 1 1 | 7 | | 0.681597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.051384 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.051384 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.068482 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.068482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195056 Printed all double excitations greater than 0.044196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6404 % Double Excitation Contribution : 86.3596 % ||T1||/||T2|| : 0.3974 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 | | 0.232323 | | 3 2 | 1 1 | 7 | | 0.232323 | | 4 1 | 1 3 | 5 | | 0.162227 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.187498 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.187498 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.840289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.073866 Printed all double excitations greater than 0.185860 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= 1.099278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.986735 26.850424 2 0.999800 27.205931 3 1.100499 29.946101 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= 1.100499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.986733 26.850364 2 0.999801 27.205960 3 1.100476 29.945468 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.606877703942189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2295 % Double Excitation Contribution : 15.7705 % ||T1||/||T2|| : 2.3111 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 | | 0.641384 | | 3 2 | 1 1 | 7 | | 0.641384 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.304997 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.086508 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.086508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.183553 Printed all double excitations greater than 0.079424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1355 % Double Excitation Contribution : 4.8645 % ||T1||/||T2|| : 4.4224 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 | | -0.681669 | | 3 2 | 1 1 | 7 | | 0.681669 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.051279 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.051279 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.068281 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.068281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4576 % Double Excitation Contribution : 86.5424 % ||T1||/||T2|| : 0.3943 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 | | 0.229930 | | 3 2 | 1 1 | 7 | | 0.229930 | | 4 1 | 1 3 | 5 | | 0.163523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.186544 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.186544 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.841398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.073369 Printed all double excitations greater than 0.186056 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= 0.999801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.986959 26.856514 2 0.999783 27.205482 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.707570348703541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6066 % Double Excitation Contribution : 15.3934 % ||T1||/||T2|| : 2.3444 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 | | 0.642848 | | 3 2 | 1 1 | 7 | | 0.642848 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.299765 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.085772 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.085772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.183964 Printed all double excitations greater than 0.078469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1667 % Double Excitation Contribution : 4.8333 % ||T1||/||T2|| : 4.4373 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 | | -0.681778 | | 3 2 | 1 1 | 7 | | 0.681778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.051040 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.051040 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.067950 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.067950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043970 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.986959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.986988 26.857315 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.720365216318868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6480 % Double Excitation Contribution : 15.3520 % ||T1||/||T2|| : 2.3482 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 | | 0.643006 | | 3 2 | 1 1 | 7 | | 0.643006 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.299188 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.085715 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.085715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.184009 Printed all double excitations greater than 0.078363 ******************************************************************************* -------------------------- 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= 1.137448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9807176101 26.6866836887 2 0.9819731379 26.7208483389 3 1.0733452559 29.2072101478 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.726635818125388 @@ 4 2 -108.725380290292932 @@ 4 3 -108.634008172296546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5906 % Double Excitation Contribution (+/-): 0.3269 % / 1.0826 % ||T1||/||T2|| : 8.3636 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 | | 0.687634 | | 3 2 | 1 1 | 7 | | 0.687634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.034417 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.034417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3164 % Double Excitation Contribution (+/-): 0.3833 % / 7.3003 % ||T1||/||T2|| : 3.4662 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 | | -0.670350 | | 3 2 | 1 1 | 7 | | 0.670350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.226281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192163 Printed all double excitations greater than 0.055439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.1418 % Double Excitation Contribution (+/-): 2.8004 % / 53.0578 % ||T1||/||T2|| : 0.8890 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 | | -0.463328 | | 3 2 | 1 1 | 7 | | 0.463328 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.217630 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.151516 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.217630 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.626379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.132879 Printed all double excitations greater than 0.149477 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= 1.073345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980688 26.685867 2 0.982255 26.728506 3 1.074592 29.241139 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= 1.074592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980690 26.685934 2 0.982251 26.728422 3 1.074569 29.240510 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.632784425237020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5963 % Double Excitation Contribution (+/-): 0.3252 % / 1.0785 % ||T1||/||T2|| : 8.3808 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 | | 0.687657 | | 3 2 | 1 1 | 7 | | 0.687657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.034314 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.034314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4937 % Double Excitation Contribution (+/-): 0.3812 % / 7.1251 % ||T1||/||T2|| : 3.5103 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 | | -0.670994 | | 3 2 | 1 1 | 7 | | 0.670994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.222959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5187 % Double Excitation Contribution (+/-): 2.7503 % / 53.7310 % ||T1||/||T2|| : 0.8778 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 | | -0.460043 | | 3 2 | 1 1 | 7 | | 0.460043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.216602 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.216602 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.631905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.131937 Printed all double excitations greater than 0.150308 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= 0.982251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980652 26.684895 2 0.982623 26.738541 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= 0.982623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980653 26.684913 2 0.982624 26.738546 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.724729900839307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6043 % Double Excitation Contribution (+/-): 0.3230 % / 1.0727 % ||T1||/||T2|| : 8.4052 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 | | 0.687686 | | 3 2 | 1 1 | 7 | | 0.687686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.034173 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.034173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7296 % Double Excitation Contribution (+/-): 0.3783 % / 6.8921 % ||T1||/||T2|| : 3.5713 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 | | -0.671849 | | 3 2 | 1 1 | 7 | | 0.671849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.218482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053927 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.980653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980649 26.684814 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.726704540219629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6043 % Double Excitation Contribution (+/-): 0.3230 % / 1.0727 % ||T1||/||T2|| : 8.4052 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 | | 0.687686 | | 3 2 | 1 1 | 7 | | 0.687686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.034173 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.034173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023628 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -109.4829487154 Total MP2 energy: -109.6889105895 Total CC2 energy: -109.6897220721 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5440154 | 14.80341 | 119397.571 | 97.63 | | ^1A1 | 2 | 0.7226087 | 19.66318 | 158594.272 | 97.50 | | ^1A1 | 3 | 0.7630409 | 20.76340 | 167468.125 | 98.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5249319 | 14.28412 | 115209.241 | 99.38 | | ^3A1 | 2 | 0.6101276 | 16.60242 | 133907.527 | 99.80 | | ^3A1 | 3 | 0.6858435 | 18.66275 | 150525.246 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4874352 | 13.26379 | 106979.661 | 97.63 | | ^1B1 | 2 | 0.6807593 | 18.52440 | 149409.404 | 96.75 | | ^1B1 | 3 | 0.8356380 | 22.73887 | 183401.339 | 98.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4214490 | 11.46821 | 92497.370 | 99.63 | | ^3B1 | 2 | 0.6673433 | 18.15934 | 146464.934 | 98.88 | | ^3B1 | 3 | 0.7684853 | 20.91155 | 168663.037 | 99.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4874352 | 13.26379 | 106979.661 | 97.63 | | ^1B2 | 2 | 0.6807593 | 18.52440 | 149409.404 | 96.75 | | ^1B2 | 3 | 0.8356380 | 22.73887 | 183401.339 | 98.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4214490 | 11.46821 | 92497.370 | 99.63 | | ^3B2 | 2 | 0.6673433 | 18.15934 | 146464.934 | 98.88 | | ^3B2 | 3 | 0.7684853 | 20.91155 | 168663.037 | 99.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 1.0016403 | 27.25602 | 219834.628 | 96.93 | | ^1A2 | 2 | 1.0037228 | 27.31269 | 220291.684 | 97.28 | | ^1A2 | 3 | 1.3100031 | 35.64700 | 287512.441 | 97.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9834234 | 26.76031 | 215836.480 | 99.13 | | ^3A2 | 2 | 1.0032636 | 27.30019 | 220190.903 | 98.96 | | ^3A2 | 3 | 1.2701468 | 34.56245 | 278765.007 | 99.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.1457067057 2 ^1A1 -108.9671133939 3 ^1A1 -108.9266811437 1 ^3A1 -109.1647901423 2 ^3A1 -109.0795944821 3 ^3A1 -109.0038785810 1 ^1B1 -109.2022868674 2 ^1B1 -109.0089627322 3 ^1B1 -108.8540840781 1 ^3B1 -109.2682730407 2 ^3B1 -109.0223787226 3 ^3B1 -108.9212367226 1 ^1B2 -109.2022868674 2 ^1B2 -109.0089627322 3 ^1B2 -108.8540840781 1 ^3B2 -109.2682730407 2 ^3B2 -109.0223787226 3 ^3B2 -108.9212367226 1 ^1A2 -108.6880817959 2 ^1A2 -108.6859992972 3 ^1A2 -108.3797189873 1 ^3A2 -108.7062987025 2 ^3A2 -108.6864584880 3 ^3A2 -108.4195752328 Total SCF energy: -109.4829487154 Total RSTAR energy: -109.6897220721 Total CCSD energy: -109.7039408445 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5396042 | 14.68338 | 118429.430 | 96.26 | | ^1A1 | 2 | 0.7204466 | 19.60435 | 158119.745 | 96.71 | | ^1A1 | 3 | 0.7590354 | 20.65440 | 166589.019 | 96.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5219526 | 14.20305 | 114555.347 | 99.07 | | ^3A1 | 2 | 0.6113816 | 16.63654 | 134182.741 | 99.66 | | ^3A1 | 3 | 0.6844703 | 18.62538 | 150223.862 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4809519 | 13.08737 | 105556.737 | 95.80 | | ^1B1 | 2 | 0.6821293 | 18.56168 | 149710.074 | 96.21 | | ^1B1 | 3 | 0.8331474 | 22.67109 | 182854.722 | 97.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4201016 | 11.43154 | 92201.634 | 99.38 | | ^3B1 | 2 | 0.6680942 | 18.17977 | 146629.730 | 98.76 | | ^3B1 | 3 | 0.7661512 | 20.84803 | 168150.741 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4809519 | 13.08737 | 105556.737 | 95.80 | | ^1B2 | 2 | 0.6821293 | 18.56168 | 149710.074 | 96.21 | | ^1B2 | 3 | 0.8331474 | 22.67109 | 182854.722 | 97.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4201016 | 11.43154 | 92201.634 | 99.38 | | ^3B2 | 2 | 0.6680942 | 18.17977 | 146629.730 | 98.76 | | ^3B2 | 3 | 0.7661512 | 20.84803 | 168150.741 | 99.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9912708 | 26.97385 | 217558.783 | 91.44 | | ^1A2 | 2 | 0.9994296 | 27.19586 | 219349.440 | 96.03 | | ^1A2 | 3 | 1.1617671 | 31.61329 | 254978.399 | 10.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9797242 | 26.65965 | 215024.614 | 98.86 | | ^3A2 | 2 | 0.9900044 | 26.93939 | 217280.846 | 96.78 | | ^3A2 | 3 | 1.1374479 | 30.95153 | 249640.946 | 21.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.1643366505 2 ^1A1 -108.9834942675 3 ^1A1 -108.9449054192 1 ^3A1 -109.1819882742 2 ^3A1 -109.0925592857 3 ^3A1 -109.0194705591 1 ^1B1 -109.2229889567 2 ^1B1 -109.0218115483 3 ^1B1 -108.8707934214 1 ^3B1 -109.2838392846 2 ^3B1 -109.0358466315 3 ^3B1 -108.9377896880 1 ^1B2 -109.2229889567 2 ^1B2 -109.0218115483 3 ^1B2 -108.8707934214 1 ^3B2 -109.2838392846 2 ^3B2 -109.0358466315 3 ^3B2 -108.9377896880 1 ^1A2 -108.7126700830 2 ^1A2 -108.7045112490 3 ^1A2 -108.5421737639 1 ^3A2 -108.7242166086 2 ^3A2 -108.7139364547 3 ^3A2 -108.5664929934 Total SCF energy: -109.4829487154 Total RSTAR energy: -109.7039408445 Total CC3 energy: -109.7073534282 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5405089 | 14.70799 | 118627.984 | 95.78 | | ^1A1 | 2 | 0.7206837 | 19.61080 | 158171.792 | 96.15 | | ^1A1 | 3 | 0.7589169 | 20.65118 | 166562.995 | 96.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5231496 | 14.23563 | 114818.072 | 98.96 | | ^3A1 | 2 | 0.6122854 | 16.66113 | 134381.115 | 99.63 | | ^3A1 | 3 | 0.6864185 | 18.67840 | 150651.445 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4814568 | 13.10111 | 105667.554 | 95.41 | | ^1B1 | 2 | 0.6832714 | 18.59276 | 149960.737 | 95.33 | | ^1B1 | 3 | 0.8323496 | 22.64938 | 182679.622 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4211571 | 11.46027 | 92433.308 | 99.33 | | ^3B1 | 2 | 0.6693486 | 18.21390 | 146905.026 | 98.47 | | ^3B1 | 3 | 0.7651830 | 20.82169 | 167938.250 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4814568 | 13.10111 | 105667.554 | 95.41 | | ^1B2 | 2 | 0.6832714 | 18.59276 | 149960.737 | 95.33 | | ^1B2 | 3 | 0.8323496 | 22.64938 | 182679.622 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4211571 | 11.46027 | 92433.308 | 99.33 | | ^3B2 | 2 | 0.6693486 | 18.21390 | 146905.026 | 98.47 | | ^3B2 | 3 | 0.7651830 | 20.82169 | 167938.250 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.9869882 | 26.85732 | 216618.872 | 84.65 | | ^1A2 | 2 | 0.9997831 | 27.20548 | 219427.021 | 95.17 | | ^1A2 | 3 | 1.1004757 | 29.94547 | 241526.502 | 13.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.9806489 | 26.68481 | 215227.551 | 98.60 | | ^3A2 | 2 | 0.9826235 | 26.73855 | 215660.934 | 92.73 | | ^3A2 | 3 | 1.0745690 | 29.24051 | 235840.634 | 43.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.1668445567 2 ^1A1 -108.9866697109 3 ^1A1 -108.9484365766 1 ^3A1 -109.1842037920 2 ^3A1 -109.0950680123 3 ^3A1 -109.0209349313 1 ^1B1 -109.2258966221 2 ^1B1 -109.0240820306 3 ^1B1 -108.8750038210 1 ^3B1 -109.2861962832 2 ^3B1 -109.0380048743 3 ^3B1 -108.9421704514 1 ^1B2 -109.2258966221 2 ^1B2 -109.0240820306 3 ^1B2 -108.8750038210 1 ^3B2 -109.2861962832 2 ^3B2 -109.0380048743 3 ^3B2 -108.9421704514 1 ^1A2 -108.7203652163 2 ^1A2 -108.7075703487 3 ^1A2 -108.6068777039 1 ^3A2 -108.7267045402 2 ^3A2 -108.7247299008 3 ^3A2 -108.6327844252 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 613.799 93.572 Date and time (Linux) : Wed Oct 9 14:40:40 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 14 seconds Total wall time used in DALTON: 1 minute 34 seconds Date and time (Linux) : Wed Oct 9 14:40:40 2019 Host name : nazare062.cluster