************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:36:53 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.77156869 Isotope 1 6 : 0.00000000 0.00000000 -1.02843131 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.220586 0.000000 1.000000 0.000000 IC 6.220586 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 81242.99 MHz ( 2.709974 cm-1) @ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.690547 -11.364354 -1.650955 -0.788165 -0.419139 -0.091740 Huckel EWMO eigenvalues for symmetry : 2 -0.756430 -0.266670 Huckel EWMO eigenvalues for symmetry : 3 -0.756430 -0.266670 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:53 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.227666822 2.79D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.001565 @ MULPOP C 0.03; O -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.630481588 6.62D-01 -4.03D-01 5 1 1 0 Virial theorem: -V/T = 1.981561 @ MULPOP C -0.02; O 0.02; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.649394669 1.73D-01 -1.89D-02 5 1 1 0 Virial theorem: -V/T = 1.989961 @ MULPOP C -0.12; O 0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.651156109 7.85D-02 -1.76D-03 5 1 1 0 Virial theorem: -V/T = 1.988458 @ MULPOP C -0.07; O 0.07; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.651444930 9.42D-03 -2.89D-04 5 1 1 0 Virial theorem: -V/T = 1.989066 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 6 -112.651451713 9.98D-04 -6.78D-06 5 1 1 0 Virial theorem: -V/T = 1.989013 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 7 -112.651451798 9.47D-05 -8.41D-08 5 1 1 0 Virial theorem: -V/T = 1.989019 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 8 -112.651451798 1.02D-05 -7.24D-10 5 1 1 0 Virial theorem: -V/T = 1.989019 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 9 -112.651451798 1.23D-06 -6.22D-12 5 1 1 0 Virial theorem: -V/T = 1.989019 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 10 -112.651451798 2.92D-07 -8.53D-14 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.651451798248 2.92D-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 -20.66178171 -11.29854501 -1.64768985 -0.81743596 -0.52170875 0.38858167 0.66546014 0.99959526 1.34574589 1.36618203 1.88267309 2.70237428 2.86109530 2.98280719 4.13028221 6.21797774 2 B1 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915 3.61596872 3 B2 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915 3.61596872 4 A2 1.34574589 2.98280719 E(LUMO) : 0.23177547 au (symmetry 3) - E(HOMO) : -0.52170875 au (symmetry 1) ------------------------------------------ gap : 0.75348423 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.651451798248 @ Nuclear repulsion: 26.666666666667 @ Electronic energy: -139.318118464914 @ Final gradient norm: 0.000000291774 Date and time (Linux) : Wed Oct 9 14:36:53 2019 Host name : nazare065.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 -0.0004 1.0010 -0.0401 -0.0104 -0.0074 -0.0271 0.3995 2 C :s -0.0016 0.0108 0.4733 0.4326 0.6099 -0.1042 1.8042 3 C :s 0.0019 -0.0002 -0.1987 -0.2101 0.2716 2.0147 -2.9351 4 C :pz -0.0015 0.0074 0.3805 0.2483 -0.6572 0.1198 -0.8791 5 C :pz 0.0012 -0.0024 -0.1632 -0.1480 0.1352 1.7277 0.8730 6 C :dxx 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587 7 C :dyy 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587 8 C :dzz -0.0004 0.0001 0.0296 0.0110 -0.0205 0.0085 0.1716 9 O :s 1.0011 -0.0015 -0.0195 -0.0036 0.0027 0.0732 -0.0477 10 O :s 0.0074 0.0026 0.8023 -0.4574 -0.1332 -0.1478 -0.1033 11 O :s -0.0036 -0.0071 -0.2229 -0.1709 0.0220 -2.1462 0.4571 12 O :pz -0.0036 -0.0031 -0.3142 -0.8190 0.2449 -0.0163 0.2217 13 O :pz 0.0021 0.0038 0.1413 0.1150 -0.0421 0.4134 -0.4379 14 O :dxx -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101 15 O :dyy -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101 16 O :dzz -0.0002 0.0008 0.0231 0.0196 -0.0123 -0.0021 0.0131 Orbital 8 9 10 11 12 13 14 1 C :s 0.6513 0.0000 0.2878 -0.4118 -0.1071 -0.0545 0.0000 2 C :s 2.4416 0.0000 1.3087 -1.6769 1.6448 0.3184 0.0000 3 C :s -1.1538 -0.0000 -1.5765 -1.2525 -0.1637 0.3838 -0.0000 4 C :pz 0.5154 -0.0000 0.9027 -0.7534 -0.1361 -1.5903 -0.0000 5 C :pz -0.0681 0.0000 -1.1288 -1.0185 -0.2708 0.4385 0.0000 6 C :dxx 0.0047 -0.4845 0.2885 0.1061 -0.8361 -0.0667 0.1710 7 C :dyy 0.0047 0.4845 0.2885 0.1061 -0.8361 -0.0667 -0.1710 8 C :dzz 0.1703 -0.0000 -0.4318 -0.1096 -0.5501 -1.1541 -0.0000 9 O :s -0.0302 0.0000 0.0033 -0.7281 -0.3289 0.7620 0.0000 10 O :s -0.2789 0.0000 -0.3652 -2.7760 -1.3334 2.8531 0.0000 11 O :s -0.8947 -0.0000 0.8728 6.3728 2.5136 -1.5327 -0.0000 12 O :pz -0.7182 -0.0000 0.4471 -0.6002 0.5196 -1.3123 -0.0000 13 O :pz 2.0959 0.0000 0.1191 -0.6453 -1.2612 0.7373 0.0000 14 O :dxx -0.0298 -0.0548 -0.0422 -0.0818 -0.0674 0.1338 -0.5109 15 O :dyy -0.0298 0.0548 -0.0422 -0.0818 -0.0674 0.1338 0.5109 16 O :dzz -0.0074 0.0000 0.0648 -0.2526 -0.0027 -0.0805 0.0000 Orbital 15 1 C :s 1.1369 2 C :s 4.1960 3 C :s -1.3542 4 C :pz 2.3125 5 C :pz -0.6443 6 C :dxx -0.1675 7 C :dyy -0.1675 8 C :dzz 0.2037 9 O :s 0.0615 10 O :s 0.0876 11 O :s -2.8825 12 O :pz 0.9992 13 O :pz 0.9169 14 O :dxx 0.3799 15 O :dyy 0.3799 16 O :dzz -0.7398 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766 2 C :px -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506 3 C :dxz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153 4 O :px 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501 5 O :px -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400 6 O :dxz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766 2 C :py -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506 3 C :dyz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153 4 O :py 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501 5 O :py -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400 6 O :dyz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9691 -0.3419 2 O :dxy -0.1096 1.0217 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:36:53 2019 Host name : nazare065.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.9202483825469443 Iter. 1: Coupled cluster CC2 energy : -112.9201127136953460 Iter. 2: Coupled cluster CC2 energy : -112.9226763345852476 Iter. 3: Coupled cluster CC2 energy : -112.9231697123660609 Iter. 4: Coupled cluster CC2 energy : -112.9231305763442350 Iter. 5: Coupled cluster CC2 energy : -112.9231281761248908 Iter. 6: Coupled cluster CC2 energy : -112.9231291060752653 Iter. 7: Coupled cluster CC2 energy : -112.9231290224895758 Iter. 8: Coupled cluster CC2 energy : -112.9231289986174716 Iter. 9: Coupled cluster CC2 energy : -112.9231290024871583 CC2 energy converged to within 0.10D-07 is -112.923129002487 Final 2-norm of the CC vector function: 2.39008995D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6514517982 Total MP2 energy: -112.9202483825 Total CC2 energy: -112.9231290025 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5494057612 14.9500912557 2 0.5856240266 15.9356403905 3 0.6991927869 19.0260035618 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.373723241269118 @@ 1 2 -112.337504975884286 @@ 1 3 -112.223936215563583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7713 % Double Excitation Contribution : 2.2287 % ||T1||/||T2|| : 6.6234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.686008 | | 3 3 | 1 1 | 61 | | 0.686008 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.050012 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.050012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8508 % Double Excitation Contribution : 3.1492 % ||T1||/||T2|| : 5.5457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.960522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.091147 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.056717 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.051551 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.056717 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.051551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6207 % Double Excitation Contribution : 3.3793 % ||T1||/||T2|| : 5.3472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.235859 | | 1 1 | 2 5 | 46 | | 0.205036 | | 2 2 | 1 1 | 56 | | 0.634353 | | 3 3 | 1 1 | 61 | | 0.634353 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.055738 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.090772 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.055738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036766 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4697463900 12.7824494993 2 0.5064442198 13.7810482472 3 0.5559733837 15.1288053534 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.453382612495659 @@ 1 2 -112.416684782637986 @@ 1 3 -112.367155618822665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.2694 % / 0.3315 % ||T1||/||T2|| : 12.8607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.679224 | | 3 3 | 1 1 | 61 | | 0.679224 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3242 % Double Excitation Contribution (+/-): 0.1600 % / 0.5158 % ||T1||/||T2|| : 12.1231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.685393 | | 3 3 | 1 1 | 61 | | 0.685393 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.038527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1420 % Double Excitation Contribution (+/-): 0.2270 % / 0.6309 % ||T1||/||T2|| : 10.7496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033198 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.026463 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.025662 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.026463 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018525 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4017791242 10.9329661149 2 0.6100992105 16.6016440227 3 0.7746458214 21.0791850716 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.521349878334618 @@ 2 2 -112.313029792001387 @@ 2 3 -112.148483181128938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9768 % Double Excitation Contribution : 3.0232 % ||T1||/||T2|| : 5.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.038546 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.047122 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.043664 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.034927 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066454 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0105 % Double Excitation Contribution : 4.9895 % ||T1||/||T2|| : 4.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.946496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.110728 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092343 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.050009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194947 Printed all double excitations greater than 0.044674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3380 % Double Excitation Contribution : 2.6620 % ||T1||/||T2|| : 6.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.730835 | | 2 1 | 2 5 | 22 | | -0.648701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.064938 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.055631 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.037675 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.044996 | | 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.034136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032631 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3015417754 8.2053691063 2 0.5562150054 15.1353802143 3 0.7400945033 20.1389958819 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.621587227068403 @@ 2 2 -112.366913997122836 @@ 2 3 -112.183034499151859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.1356 % / 0.4061 % ||T1||/||T2|| : 13.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020163 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.014816 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.024044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6112 % Double Excitation Contribution (+/-): 0.4164 % / 0.9724 % ||T1||/||T2|| : 8.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.967560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039402 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.037323 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4456 % Double Excitation Contribution (+/-): 0.1550 % / 0.3994 % ||T1||/||T2|| : 13.3930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.443621 | | 2 1 | 2 5 | 22 | | 0.868362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015001 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.016949 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014892 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4017791242 10.9329661149 2 0.6100992105 16.6016440227 3 0.7746458214 21.0791850716 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.521349878334632 @@ 3 2 -112.313029792001402 @@ 3 3 -112.148483181128924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9768 % Double Excitation Contribution : 3.0232 % ||T1||/||T2|| : 5.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.038546 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.047122 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.043664 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.034927 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049867 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0105 % Double Excitation Contribution : 4.9895 % ||T1||/||T2|| : 4.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.946496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092343 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.110728 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.050009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194947 Printed all double excitations greater than 0.044674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3380 % Double Excitation Contribution : 2.6620 % ||T1||/||T2|| : 6.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.730835 | | 3 1 | 2 5 | 22 | | -0.648701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.064938 | | 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.034136 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.044996 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.055631 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.037675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032631 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3015417754 8.2053691063 2 0.5562150054 15.1353802143 3 0.7400945033 20.1389958819 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.621587227068403 @@ 3 2 -112.366913997122836 @@ 3 3 -112.183034499151873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.1356 % / 0.4061 % ||T1||/||T2|| : 13.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020163 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.024044 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.014816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6112 % Double Excitation Contribution (+/-): 0.4164 % / 0.9724 % ||T1||/||T2|| : 8.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.967560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046271 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039402 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.037323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4456 % Double Excitation Contribution (+/-): 0.1550 % / 0.3994 % ||T1||/||T2|| : 13.3930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.443621 | | 3 1 | 2 5 | 22 | | 0.868362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015001 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.016949 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014892 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386492245 14.6573910023 2 0.5494056473 14.9500881558 3 0.9701020410 26.3978193616 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.384479777984211 @@ 4 2 -112.373723355186669 @@ 4 3 -111.953026961447861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5803 % Double Excitation Contribution : 2.4197 % ||T1||/||T2|| : 6.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.683199 | | 3 2 | 1 1 | 11 | | 0.683201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.044410 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.044410 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.044408 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.044408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0722 % Double Excitation Contribution : 2.9278 % ||T1||/||T2|| : 5.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683572 | | 3 2 | 1 1 | 11 | | 0.683530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.039267 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.052382 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.047277 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.047280 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.052385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7299 % Double Excitation Contribution : 4.2701 % ||T1||/||T2|| : 4.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.681458 | | 3 2 | 2 1 | 12 | | 0.681462 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.065307 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.063669 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.063669 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.065308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041329 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5064436125 13.7810317206 2 0.5362787759 14.5928878158 3 0.9582060765 26.0741137006 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.416685389978738 @@ 4 2 -112.386850226546414 @@ 4 3 -111.964922925963904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3242 % Double Excitation Contribution (+/-): 0.1600 % / 0.5158 % ||T1||/||T2|| : 12.1230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.685385 | | 3 2 | 1 1 | 11 | | 0.685401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020532 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.017992 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.017991 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 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 : 14.5929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1350 % Double Excitation Contribution (+/-): 0.1865 % / 0.6785 % ||T1||/||T2|| : 10.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.688501 | | 3 2 | 1 1 | 11 | | 0.688507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.019187 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024899 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019752 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.019752 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.2571 % / 0.9300 % ||T1||/||T2|| : 9.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.688797 | | 3 2 | 2 1 | 12 | | 0.688774 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.030534 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.029686 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.029687 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021791 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9231290024871583 Iter. 1: Coupled cluster CCSD energy : -112.9257484343375211 Iter. 2: Coupled cluster CCSD energy : -112.9315287266150563 Iter. 3: Coupled cluster CCSD energy : -112.9316996827687092 Iter. 4: Coupled cluster CCSD energy : -112.9317314157270005 Iter. 5: Coupled cluster CCSD energy : -112.9317475966041542 Iter. 6: Coupled cluster CCSD energy : -112.9317456917209483 Iter. 7: Coupled cluster CCSD energy : -112.9317458397683964 Iter. 8: Coupled cluster CCSD energy : -112.9317458696353356 Iter. 9: Coupled cluster CCSD energy : -112.9317458349335084 Iter. 10: Coupled cluster CCSD energy : -112.9317458245527206 Iter. 11: Coupled cluster CCSD energy : -112.9317458213189411 CCSD energy converged to within 0.10D-07 is -112.931745821319 Final 2-norm of the CC vector function: 5.93198325D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6514517982 Total RSTAR energy: -112.9231290025 Total CCSD energy: -112.9317458213 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5372771727 14.6200555743 2 0.5818509128 15.8329687408 3 0.6999846058 19.0475500482 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.394468648593545 @@ 1 2 -112.349894908530743 @@ 1 3 -112.231761215565101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6960 % Double Excitation Contribution : 4.3040 % ||T1||/||T2|| : 4.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.677141 | | 3 3 | 1 1 | 61 | | 0.677141 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067449 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.067449 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.060723 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.060723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6932 % Double Excitation Contribution : 5.3068 % ||T1||/||T2|| : 4.2242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.951236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115873 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073006 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.067575 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073006 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.067575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194621 Printed all double excitations greater than 0.046073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7929 % Double Excitation Contribution : 5.2071 % ||T1||/||T2|| : 4.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.241215 | | 1 1 | 2 5 | 46 | | 0.221515 | | 2 2 | 1 1 | 56 | | 0.624901 | | 3 3 | 1 1 | 61 | | 0.624901 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.065090 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.078597 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065090 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.064306 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050273 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.064306 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.050273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045638 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4621036007 12.5744786239 2 0.5003762418 13.6159301659 3 0.5530100789 15.0481697278 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.469642220600790 @@ 1 2 -112.431369579490948 @@ 1 3 -112.378735742458915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2466 % Double Excitation Contribution (+/-): 0.3033 % / 0.4501 % ||T1||/||T2|| : 11.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678550 | | 3 3 | 1 1 | 61 | | 0.678550 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.035413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1160 % Double Excitation Contribution (+/-): 0.1372 % / 0.7468 % ||T1||/||T2|| : 10.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.683753 | | 3 3 | 1 1 | 61 | | 0.683753 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.046608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6445 % Double Excitation Contribution (+/-): 0.1949 % / 1.1606 % ||T1||/||T2|| : 8.5309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.986535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043028 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.036261 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.034484 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.036261 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.034484 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.027015 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.027015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023285 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3976235302 10.8198866523 2 0.6089861682 16.5713566022 3 0.7672420585 20.8777184359 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.534122291076500 @@ 2 2 -112.322759653091325 @@ 2 3 -112.164503762818214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8213 % Double Excitation Contribution : 5.1787 % ||T1||/||T2|| : 4.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.059853 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.055939 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.108017 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064306 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.048854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7204 % Double Excitation Contribution : 7.2796 % ||T1||/||T2|| : 3.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.936586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.124243 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.088551 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.103231 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.056530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7552 % Double Excitation Contribution : 5.2448 % ||T1||/||T2|| : 4.2505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.655528 | | 2 1 | 2 5 | 22 | | -0.707725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.058417 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127025 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062212 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.058786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045803 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3015979356 8.2068973031 2 0.5569652282 15.1557948158 3 0.7347443172 19.9934099116 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.630147885699671 @@ 2 2 -112.374780593130751 @@ 2 3 -112.197001504113430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1787 % Double Excitation Contribution (+/-): 0.1287 % / 0.6926 % ||T1||/||T2|| : 10.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027560 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.035672 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.024354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4751 % Double Excitation Contribution (+/-): 0.3163 % / 1.2086 % ||T1||/||T2|| : 8.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.964528 | | 2 1 | 2 4 | 17 | | -0.203050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039373 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032169 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8401 % Double Excitation Contribution (+/-): 0.1861 % / 0.9738 % ||T1||/||T2|| : 9.2312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.401374 | | 2 1 | 2 5 | 22 | | 0.886669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025949 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023576 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.050077 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024229 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.027210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021540 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3976235302 10.8198866523 2 0.6089861682 16.5713566022 3 0.7672420585 20.8777184359 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.534122291076500 @@ 3 2 -112.322759653091325 @@ 3 3 -112.164503762818214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8213 % Double Excitation Contribution : 5.1787 % ||T1||/||T2|| : 4.2790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.059853 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.055939 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064306 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.108017 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.048854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7204 % Double Excitation Contribution : 7.2796 % ||T1||/||T2|| : 3.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.936586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.088551 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.124243 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.056530 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.103231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7552 % Double Excitation Contribution : 5.2448 % ||T1||/||T2|| : 4.2505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.655528 | | 3 1 | 2 5 | 22 | | -0.707725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.058417 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127025 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062212 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.058786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045803 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3015979356 8.2068973031 2 0.5569652282 15.1557948158 3 0.7347443172 19.9934099116 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.630147885699671 @@ 3 2 -112.374780593130751 @@ 3 3 -112.197001504113416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1787 % Double Excitation Contribution (+/-): 0.1287 % / 0.6926 % ||T1||/||T2|| : 10.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027560 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.035672 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.024354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4751 % Double Excitation Contribution (+/-): 0.3163 % / 1.2086 % ||T1||/||T2|| : 8.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.964528 | | 3 1 | 2 4 | 17 | | -0.203050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048783 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039373 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8401 % Double Excitation Contribution (+/-): 0.1861 % / 0.9738 % ||T1||/||T2|| : 9.2312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.401374 | | 3 1 | 2 5 | 22 | | 0.886669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025949 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024229 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023576 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.050077 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.027210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021540 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5330603593 14.5053102453 2 0.5372769586 14.6200497475 3 0.8909402189 24.2437166059 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.398685461972804 @@ 4 2 -112.394468862723585 @@ 4 3 -112.040805602369801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4497 % Double Excitation Contribution : 3.5503 % ||T1||/||T2|| : 5.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.678121 | | 3 2 | 1 1 | 11 | | 0.678121 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056784 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.056784 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.056784 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.056784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9843 % Double Excitation Contribution : 6.0157 % ||T1||/||T2|| : 3.9526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.671058 | | 3 2 | 1 1 | 11 | | 0.671058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.120354 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.071285 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062414 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.062414 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193891 Printed all double excitations greater than 0.049054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7063 % Double Excitation Contribution : 97.2937 % ||T1||/||T2|| : 0.1668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.067646 | | 3 2 | 1 1 | 11 | | 0.067646 | | 4 1 | 1 4 | 7 | | -0.039829 | | 4 1 | 1 5 | 9 | | 0.126112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.292812 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.292812 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.820476 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.201706 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.201706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.032902 Printed all double excitations greater than 0.197275 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5003761318 13.6159271716 2 0.5240937198 14.2613155708 3 0.8524406793 23.1960908413 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.431369689529646 @@ 4 2 -112.407652101544556 @@ 4 3 -112.079305141995320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1160 % Double Excitation Contribution (+/-): 0.1372 % / 0.7468 % ||T1||/||T2|| : 10.5888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683752 | | 3 2 | 1 1 | 11 | | 0.683752 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026705 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019907 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019907 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3813 % Double Excitation Contribution (+/-): 0.1603 % / 1.4584 % ||T1||/||T2|| : 7.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.684648 | | 3 2 | 1 1 | 11 | | 0.684648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.062877 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034018 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.034018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4881 % Double Excitation Contribution (+/-): 6.6295 % / 89.8824 % ||T1||/||T2|| : 0.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.126401 | | 3 2 | 1 1 | 11 | | 0.126401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.312631 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.232184 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.312633 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.760552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.037353 Printed all double excitations greater than 0.196481 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9317458213189411 Iter. 1: Coupled cluster CC3 energy : -112.9393414989665985 Iter. 2: Coupled cluster CC3 energy : -112.9391570511845231 Iter. 3: Coupled cluster CC3 energy : -112.9394068117806853 Iter. 4: Coupled cluster CC3 energy : -112.9394447189367270 Iter. 5: Coupled cluster CC3 energy : -112.9394416175965716 Iter. 6: Coupled cluster CC3 energy : -112.9394422755627829 Iter. 7: Coupled cluster CC3 energy : -112.9394422887109783 Iter. 8: Coupled cluster CC3 energy : -112.9394422917436742 CC3 energy converged to within 0.10D-07 is -112.939442291744 Final 2-norm of the CC vector function: 6.43573041D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6514517982 Total RSTAR energy: -112.9317458213 Total CC3 energy: -112.9394422917 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.699985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5351400168 14.5619006029 2 0.5778037568 15.7228400238 3 0.6953415569 18.9212062619 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.404302274956692 @@ 1 2 -112.361638534959070 @@ 1 3 -112.244100734845347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8550 % Double Excitation Contribution : 5.1450 % ||T1||/||T2|| : 4.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674350 | | 3 3 | 1 1 | 61 | | 0.674350 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073519 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073519 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074820 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8192 % Double Excitation Contribution : 6.1808 % ||T1||/||T2|| : 3.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.948088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.122143 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.081167 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.073074 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.081167 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.073074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193721 Printed all double excitations greater than 0.049723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1845 % Double Excitation Contribution : 6.8155 % ||T1||/||T2|| : 3.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.220133 | | 1 1 | 2 5 | 46 | | 0.218447 | | 2 2 | 1 1 | 56 | | 0.622841 | | 3 3 | 1 1 | 61 | | 0.622841 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.074441 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.092442 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.074441 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085248 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057861 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.085248 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.057861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.193064 Printed all double excitations greater than 0.052213 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= 0.695342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535145 14.562044 2 0.577814 15.723112 3 0.695337 18.921071 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.244105718903072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8550 % Double Excitation Contribution : 5.1450 % ||T1||/||T2|| : 4.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674350 | | 3 3 | 1 1 | 61 | | 0.674350 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073519 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073519 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074820 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8192 % Double Excitation Contribution : 6.1808 % ||T1||/||T2|| : 3.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.948084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.122143 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.081168 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.073073 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.081168 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.073073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193721 Printed all double excitations greater than 0.049723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1845 % Double Excitation Contribution : 6.8155 % ||T1||/||T2|| : 3.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.220133 | | 1 1 | 2 5 | 46 | | 0.218447 | | 2 2 | 1 1 | 56 | | 0.622840 | | 3 3 | 1 1 | 61 | | 0.622840 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.074441 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.092442 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.074441 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085248 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057861 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.085248 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.057861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.193064 Printed all double excitations greater than 0.052213 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= 0.577814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535372 14.568223 2 0.578101 15.730931 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= 0.578101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535372 14.568215 2 0.578101 15.730915 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.361341772460108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9003 % Double Excitation Contribution : 5.0997 % ||T1||/||T2|| : 4.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674509 | | 3 3 | 1 1 | 61 | | 0.674509 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073206 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073206 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074046 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.045165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8541 % Double Excitation Contribution : 6.1459 % ||T1||/||T2|| : 3.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.948203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.121882 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.080870 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.072871 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.080870 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.072871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193757 Printed all double excitations greater than 0.049582 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535448 14.570276 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.403994491185387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9149 % Double Excitation Contribution : 5.0851 % ||T1||/||T2|| : 4.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674560 | | 3 3 | 1 1 | 61 | | 0.674560 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073100 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073100 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.073793 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.073793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194849 Printed all double excitations greater than 0.045100 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.553010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4636145086 12.6155925182 2 0.5009619228 13.6318673551 3 0.5490235476 14.9396906938 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.475827783165457 @@ 1 2 -112.438480368971398 @@ 1 3 -112.390418744154886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1491 % Double Excitation Contribution (+/-): 0.3614 % / 0.4894 % ||T1||/||T2|| : 10.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678797 | | 3 3 | 1 1 | 61 | | 0.678797 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9946 % Double Excitation Contribution (+/-): 0.1492 % / 0.8562 % ||T1||/||T2|| : 9.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.683564 | | 3 3 | 1 1 | 61 | | 0.683564 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4306 % Double Excitation Contribution (+/-): 0.2184 % / 1.3510 % ||T1||/||T2|| : 7.9196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044903 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.039972 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036993 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.039972 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036993 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.030745 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.030745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025055 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= 0.549024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463612 12.615534 2 0.500961 13.631840 3 0.549029 14.939847 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.390413009140744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1491 % Double Excitation Contribution (+/-): 0.3614 % / 0.4894 % ||T1||/||T2|| : 10.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678797 | | 3 3 | 1 1 | 61 | | 0.678797 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9946 % Double Excitation Contribution (+/-): 0.1492 % / 0.8562 % ||T1||/||T2|| : 9.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.683564 | | 3 3 | 1 1 | 61 | | 0.683564 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4306 % Double Excitation Contribution (+/-): 0.2184 % / 1.3510 % ||T1||/||T2|| : 7.9196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044903 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.039972 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036993 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.039972 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036993 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.030745 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.030745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025055 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= 0.500961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463622 12.615810 2 0.500992 13.632687 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.438450259259227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1508 % Double Excitation Contribution (+/-): 0.3603 % / 0.4889 % ||T1||/||T2|| : 10.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678801 | | 3 3 | 1 1 | 61 | | 0.678801 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.1490 % / 0.8543 % ||T1||/||T2|| : 9.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.683575 | | 3 3 | 1 1 | 61 | | 0.683575 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463629 12.615992 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.475813111019519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1524 % Double Excitation Contribution (+/-): 0.3591 % / 0.4885 % ||T1||/||T2|| : 10.8155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.678801 | | 3 3 | 1 1 | 61 | | 0.678801 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018413 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.767242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942943775 10.7292957980 2 0.6070819508 16.5195402107 3 0.7643793145 20.7998192081 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.545147914243259 @@ 2 2 -112.332360340922804 @@ 2 3 -112.175062977275687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9030 % Double Excitation Contribution : 6.0970 % ||T1||/||T2|| : 3.9245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.947256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063041 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121583 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073177 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193807 Printed all double excitations greater than 0.049384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8565 % Double Excitation Contribution : 10.1435 % ||T1||/||T2|| : 2.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.922541 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.154551 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.114191 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.126185 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.070310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.189585 Printed all double excitations greater than 0.063698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5205 % Double Excitation Contribution : 6.4795 % ||T1||/||T2|| : 3.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.493596 | | 2 1 | 2 5 | 22 | | -0.821549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193412 Printed all double excitations greater than 0.050910 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= 0.764379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394301 10.729479 2 0.607082 16.519530 3 0.764383 20.799932 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.175058820061892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9030 % Double Excitation Contribution : 6.0970 % ||T1||/||T2|| : 3.9245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.947254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063040 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121581 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073176 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193807 Printed all double excitations greater than 0.049384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8564 % Double Excitation Contribution : 10.1436 % ||T1||/||T2|| : 2.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.922539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.154550 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.114190 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.126188 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.070311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.189585 Printed all double excitations greater than 0.063698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5205 % Double Excitation Contribution : 6.4795 % ||T1||/||T2|| : 3.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.493596 | | 2 1 | 2 5 | 22 | | -0.821549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193412 Printed all double excitations greater than 0.050910 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= 0.607082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394678 10.739732 2 0.607189 16.522460 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= 0.607189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394678 10.739725 2 0.607189 16.522460 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.332253043172571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9463 % Double Excitation Contribution : 6.0537 % ||T1||/||T2|| : 3.9394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.947379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050436 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062910 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057928 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121026 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072824 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0456 % Double Excitation Contribution : 9.9544 % ||T1||/||T2|| : 3.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.923451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.152480 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112302 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.125027 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.069499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.189785 Printed all double excitations greater than 0.063101 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395125 10.751891 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395124 10.751869 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.544318366916656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9984 % Double Excitation Contribution : 6.0016 % ||T1||/||T2|| : 3.9575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.947539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049947 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062746 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057848 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.120352 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072413 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.055601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048996 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.734744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2989551445 8.1349832991 2 0.5578935875 15.1810567590 3 0.7312488216 19.8982926364 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.640487147224192 @@ 2 2 -112.381548704195922 @@ 2 3 -112.208193470189869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0477 % Double Excitation Contribution (+/-): 0.1472 % / 0.8052 % ||T1||/||T2|| : 10.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019736 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040969 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.4333 % / 1.6336 % ||T1||/||T2|| : 6.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.961340 | | 2 1 | 2 4 | 17 | | -0.203472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048886 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041735 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.061741 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.029297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.2544 % / 1.3876 % ||T1||/||T2|| : 7.7396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.339672 | | 2 1 | 2 5 | 22 | | 0.909288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040483 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.060687 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.027134 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.035057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 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= 0.731249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298962 8.135159 2 0.557880 15.180684 3 0.731253 19.898404 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.208189393844378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0477 % Double Excitation Contribution (+/-): 0.1472 % / 0.8052 % ||T1||/||T2|| : 10.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019736 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040969 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.4333 % / 1.6336 % ||T1||/||T2|| : 6.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.961340 | | 2 1 | 2 4 | 17 | | -0.203472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048886 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041735 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.061741 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.029297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.2544 % / 1.3876 % ||T1||/||T2|| : 7.7396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.339672 | | 2 1 | 2 5 | 22 | | 0.909288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040483 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.060687 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.027134 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.035057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 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= 0.557880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299348 8.145670 2 0.557829 15.179290 Converged root to diff. 0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.381613638923810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.1464 % / 0.7999 % ||T1||/||T2|| : 10.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028867 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019645 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040753 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9748 % Double Excitation Contribution (+/-): 0.4236 % / 1.6016 % ||T1||/||T2|| : 6.9555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.961581 | | 2 1 | 2 4 | 17 | | -0.203386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048118 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.040923 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060762 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.028887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028462 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299843 8.159148 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299843 8.159131 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.639599751256256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0616 % Double Excitation Contribution (+/-): 0.1454 % / 0.7930 % ||T1||/||T2|| : 10.2747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028782 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019531 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040474 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.027939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019374 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.767242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942943775 10.7292957980 2 0.6070819508 16.5195402107 3 0.7643793145 20.7998192081 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.545147914243245 @@ 3 2 -112.332360340922804 @@ 3 3 -112.175062977275687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9030 % Double Excitation Contribution : 6.0970 % ||T1||/||T2|| : 3.9245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.947256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063041 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073177 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121583 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193807 Printed all double excitations greater than 0.049384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8565 % Double Excitation Contribution : 10.1435 % ||T1||/||T2|| : 2.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.922541 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.114191 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.154551 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070310 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.126185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.189585 Printed all double excitations greater than 0.063698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5205 % Double Excitation Contribution : 6.4795 % ||T1||/||T2|| : 3.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.493596 | | 3 1 | 2 5 | 22 | | -0.821549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193412 Printed all double excitations greater than 0.050910 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= 0.764379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394301 10.729479 2 0.607082 16.519530 3 0.764383 20.799932 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.175058820061892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9030 % Double Excitation Contribution : 6.0970 % ||T1||/||T2|| : 3.9245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.947254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063040 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073176 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121581 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193807 Printed all double excitations greater than 0.049384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8564 % Double Excitation Contribution : 10.1436 % ||T1||/||T2|| : 2.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.922539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.114190 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.154550 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070311 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.126188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.189585 Printed all double excitations greater than 0.063698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5205 % Double Excitation Contribution : 6.4795 % ||T1||/||T2|| : 3.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.493596 | | 3 1 | 2 5 | 22 | | -0.821549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193412 Printed all double excitations greater than 0.050910 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= 0.607082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394678 10.739732 2 0.607189 16.522460 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= 0.607189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394678 10.739725 2 0.607189 16.522460 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.332253043172571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9463 % Double Excitation Contribution : 6.0537 % ||T1||/||T2|| : 3.9394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.947379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050436 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062910 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057928 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072824 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121026 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0456 % Double Excitation Contribution : 9.9544 % ||T1||/||T2|| : 3.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.923451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112302 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.152480 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.069499 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.125027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.189785 Printed all double excitations greater than 0.063101 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395125 10.751891 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395124 10.751869 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.544318366916656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9984 % Double Excitation Contribution : 6.0016 % ||T1||/||T2|| : 3.9575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.947539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049947 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062746 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057848 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072413 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.120352 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.055601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048996 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.734744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2989551445 8.1349832991 2 0.5578935875 15.1810567590 3 0.7312488216 19.8982926364 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.640487147224192 @@ 3 2 -112.381548704195922 @@ 3 3 -112.208193470189869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0477 % Double Excitation Contribution (+/-): 0.1472 % / 0.8052 % ||T1||/||T2|| : 10.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040969 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019736 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.4333 % / 1.6336 % ||T1||/||T2|| : 6.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.961340 | | 3 1 | 2 4 | 17 | | -0.203472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.061741 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048886 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.029297 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.2544 % / 1.3876 % ||T1||/||T2|| : 7.7396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.339672 | | 3 1 | 2 5 | 22 | | 0.909288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.027134 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.040483 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.060687 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.035057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 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= 0.731249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298962 8.135159 2 0.557880 15.180684 3 0.731253 19.898404 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.208189393844378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0477 % Double Excitation Contribution (+/-): 0.1472 % / 0.8052 % ||T1||/||T2|| : 10.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040969 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019736 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.4333 % / 1.6336 % ||T1||/||T2|| : 6.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.961340 | | 3 1 | 2 4 | 17 | | -0.203472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.061741 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048886 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.029297 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.2544 % / 1.3876 % ||T1||/||T2|| : 7.7396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.339672 | | 3 1 | 2 5 | 22 | | 0.909288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.027134 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.040483 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.060687 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.035057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 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= 0.557880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299348 8.145670 2 0.557829 15.179290 Converged root to diff. 0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.381613638923810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.1464 % / 0.7999 % ||T1||/||T2|| : 10.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028867 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040753 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019645 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9748 % Double Excitation Contribution (+/-): 0.4236 % / 1.6016 % ||T1||/||T2|| : 6.9555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.961581 | | 3 1 | 2 4 | 17 | | -0.203386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060762 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048118 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.028887 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.040923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028462 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299843 8.159148 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299843 8.159131 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.639599751256242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0616 % Double Excitation Contribution (+/-): 0.1454 % / 0.7930 % ||T1||/||T2|| : 10.2747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028782 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040474 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019531 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.027939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019374 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.890940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5321098239 14.4794448599 2 0.5347274430 14.5506739000 3 0.8086864635 22.0054780647 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.407332467850239 @@ 4 2 -112.404714848711748 @@ 4 3 -112.130755828205480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8434 % Double Excitation Contribution : 4.1566 % ||T1||/||T2|| : 4.8019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.676142 | | 3 2 | 1 1 | 11 | | 0.676142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.064785 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.064785 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064785 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.064785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5018 % Double Excitation Contribution : 7.4982 % ||T1||/||T2|| : 3.5124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.665940 | | 3 2 | 1 1 | 11 | | 0.665940 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.150654 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.078534 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067807 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067807 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.078534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192356 Printed all double excitations greater than 0.054766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8853 % Double Excitation Contribution : 97.1147 % ||T1||/||T2|| : 0.1724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.090571 | | 3 2 | 1 1 | 11 | | 0.090571 | | 4 1 | 1 4 | 7 | | -0.036298 | | 4 1 | 1 5 | 9 | | 0.101323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.312627 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.312627 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.815916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.033972 Printed all double excitations greater than 0.197094 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532197 14.481822 2 0.534914 14.555741 3 0.810952 22.067130 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532195 14.481763 2 0.534909 14.555613 3 0.810892 22.065486 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.128550572440972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8639 % Double Excitation Contribution : 4.1361 % ||T1||/||T2|| : 4.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.676216 | | 3 2 | 1 1 | 11 | | 0.676216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.064503 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.064503 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064503 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.064503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5621 % Double Excitation Contribution : 7.4379 % ||T1||/||T2|| : 3.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.666151 | | 3 2 | 1 1 | 11 | | 0.666151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.149422 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.078248 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067629 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067629 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.078248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192418 Printed all double excitations greater than 0.054545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8497 % Double Excitation Contribution : 97.1503 % ||T1||/||T2|| : 0.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.089349 | | 3 2 | 1 1 | 11 | | 0.089349 | | 4 1 | 1 4 | 7 | | -0.036490 | | 4 1 | 1 5 | 9 | | 0.101814 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.313030 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.313030 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.815384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.033762 Printed all double excitations greater than 0.197130 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= 0.534909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532471 14.489262 2 0.535449 14.570296 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= 0.535449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532470 14.489250 2 0.535448 14.570272 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.403994627019898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9249 % Double Excitation Contribution : 4.0751 % ||T1||/||T2|| : 4.8517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.676428 | | 3 2 | 1 1 | 11 | | 0.676428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063678 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.063678 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063678 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7352 % Double Excitation Contribution : 7.2648 % ||T1||/||T2|| : 3.5728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.666770 | | 3 2 | 1 1 | 11 | | 0.666770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.145858 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.077439 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067094 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067094 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192598 Printed all double excitations greater than 0.053907 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532473 14.489317 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.406969684728807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9249 % Double Excitation Contribution : 4.0751 % ||T1||/||T2|| : 4.8517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.676428 | | 3 2 | 1 1 | 11 | | 0.676428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063678 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.063678 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063678 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040374 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.852441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5008035567 13.6275579957 2 0.5215054421 14.1908849514 3 0.7677876375 20.8925643945 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.438638735022209 @@ 4 2 -112.417936849686100 @@ 4 3 -112.171654654288332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9790 % Double Excitation Contribution (+/-): 0.1505 % / 0.8705 % ||T1||/||T2|| : 9.8460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683527 | | 3 2 | 1 1 | 11 | | 0.683527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030580 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022840 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022840 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9225 % Double Excitation Contribution (+/-): 0.1813 % / 1.8962 % ||T1||/||T2|| : 6.8654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.683275 | | 3 2 | 1 1 | 11 | | 0.683275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.080756 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.038099 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1844 % Double Excitation Contribution (+/-): 7.4672 % / 86.3484 % ||T1||/||T2|| : 0.2568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.168964 | | 3 2 | 1 1 | 11 | | 0.168964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.331696 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.248320 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.331696 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.733292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.049737 Printed all double excitations greater than 0.193717 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500849 13.628782 2 0.521696 14.196065 3 0.770109 20.955739 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.770109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500849 13.628802 2 0.521694 14.196017 3 0.770047 20.954056 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.169394862156665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9838 % Double Excitation Contribution (+/-): 0.1501 % / 0.8662 % ||T1||/||T2|| : 9.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683542 | | 3 2 | 1 1 | 11 | | 0.683542 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030440 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022716 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022716 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9419 % Double Excitation Contribution (+/-): 0.1807 % / 1.8774 % ||T1||/||T2|| : 6.8985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.683337 | | 3 2 | 1 1 | 11 | | 0.683337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.080016 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.037927 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0213 % Double Excitation Contribution (+/-): 7.4700 % / 86.5086 % ||T1||/||T2|| : 0.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.166736 | | 3 2 | 1 1 | 11 | | 0.166736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.331890 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.248338 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.331890 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.733682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.049077 Printed all double excitations greater than 0.193885 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= 0.521694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500977 13.632268 2 0.522175 14.209115 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= 0.522175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500977 13.632271 2 0.522175 14.209111 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 -112.417267042730799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.1491 % / 0.8550 % ||T1||/||T2|| : 9.9296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683576 | | 3 2 | 1 1 | 11 | | 0.683576 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030081 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022409 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022409 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9910 % Double Excitation Contribution (+/-): 0.1790 % / 1.8300 % ||T1||/||T2|| : 6.9839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.683495 | | 3 2 | 1 1 | 11 | | 0.683495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.078112 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.037510 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028348 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500990 13.632631 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.438452317556013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9968 % Double Excitation Contribution (+/-): 0.1490 % / 0.8542 % ||T1||/||T2|| : 9.9338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683578 | | 3 2 | 1 1 | 11 | | 0.683578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030058 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022389 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022389 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020032 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6514517982 Total MP2 energy: -112.9202483825 Total CC2 energy: -112.9231290025 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5494058 | 14.95009 | 120580.626 | 97.77 | | ^1A1 | 2 | 0.5856240 | 15.93564 | 128529.616 | 96.85 | | ^1A1 | 3 | 0.6991928 | 19.02600 | 153455.078 | 96.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4697464 | 12.78245 | 103097.415 | 99.40 | | ^3A1 | 2 | 0.5064442 | 13.78105 | 111151.657 | 99.32 | | ^3A1 | 3 | 0.5559734 | 15.12881 | 122022.052 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4017791 | 10.93297 | 88180.324 | 96.98 | | ^1B1 | 2 | 0.6100992 | 16.60164 | 133901.298 | 95.01 | | ^1B1 | 3 | 0.7746458 | 21.07919 | 170015.105 | 97.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3015418 | 8.20537 | 66180.769 | 99.46 | | ^3B1 | 2 | 0.5562150 | 15.13538 | 122075.082 | 98.61 | | ^3B1 | 3 | 0.7400945 | 20.13900 | 162431.967 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4017791 | 10.93297 | 88180.324 | 96.98 | | ^1B2 | 2 | 0.6100992 | 16.60164 | 133901.298 | 95.01 | | ^1B2 | 3 | 0.7746458 | 21.07919 | 170015.105 | 97.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3015418 | 8.20537 | 66180.769 | 99.46 | | ^3B2 | 2 | 0.5562150 | 15.13538 | 122075.082 | 98.61 | | ^3B2 | 3 | 0.7400945 | 20.13900 | 162431.967 | 99.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5386492 | 14.65739 | 118219.839 | 97.58 | | ^1A2 | 2 | 0.5494056 | 14.95009 | 120580.601 | 97.07 | | ^1A2 | 3 | 0.9701020 | 26.39782 | 212912.786 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5064436 | 13.78103 | 111151.524 | 99.32 | | ^3A2 | 2 | 0.5362788 | 14.59289 | 117699.586 | 99.14 | | ^3A2 | 3 | 0.9582061 | 26.07411 | 210301.923 | 98.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3737232413 2 ^1A1 -112.3375049759 3 ^1A1 -112.2239362156 1 ^3A1 -112.4533826125 2 ^3A1 -112.4166847826 3 ^3A1 -112.3671556188 1 ^1B1 -112.5213498783 2 ^1B1 -112.3130297920 3 ^1B1 -112.1484831811 1 ^3B1 -112.6215872271 2 ^3B1 -112.3669139971 3 ^3B1 -112.1830344992 1 ^1B2 -112.5213498783 2 ^1B2 -112.3130297920 3 ^1B2 -112.1484831811 1 ^3B2 -112.6215872271 2 ^3B2 -112.3669139971 3 ^3B2 -112.1830344992 1 ^1A2 -112.3844797780 2 ^1A2 -112.3737233552 3 ^1A2 -111.9530269614 1 ^3A2 -112.4166853900 2 ^3A2 -112.3868502265 3 ^3A2 -111.9649229260 Total SCF energy: -112.6514517982 Total RSTAR energy: -112.9231290025 Total CCSD energy: -112.9317458213 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5372772 | 14.62006 | 117918.708 | 95.70 | | ^1A1 | 2 | 0.5818509 | 15.83297 | 127701.513 | 94.69 | | ^1A1 | 3 | 0.6999846 | 19.04755 | 153628.862 | 94.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4621036 | 12.57448 | 101420.016 | 99.25 | | ^3A1 | 2 | 0.5003762 | 13.61593 | 109819.890 | 99.12 | | ^3A1 | 3 | 0.5530101 | 15.04817 | 121371.682 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3976235 | 10.81989 | 87268.277 | 94.82 | | ^1B1 | 2 | 0.6089862 | 16.57136 | 133657.014 | 92.72 | | ^1B1 | 3 | 0.7672421 | 20.87772 | 168390.166 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3015979 | 8.20690 | 66193.095 | 99.18 | | ^3B1 | 2 | 0.5569652 | 15.15579 | 122239.737 | 98.48 | | ^3B1 | 3 | 0.7347443 | 19.99341 | 161257.737 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3976235 | 10.81989 | 87268.277 | 94.82 | | ^1B2 | 2 | 0.6089862 | 16.57136 | 133657.014 | 92.72 | | ^1B2 | 3 | 0.7672421 | 20.87772 | 168390.166 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3015979 | 8.20690 | 66193.095 | 99.18 | | ^3B2 | 2 | 0.5569652 | 15.15579 | 122239.737 | 98.48 | | ^3B2 | 3 | 0.7347443 | 19.99341 | 161257.737 | 98.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5330604 | 14.50531 | 116993.225 | 96.45 | | ^1A2 | 2 | 0.5372770 | 14.62005 | 117918.661 | 93.98 | | ^1A2 | 3 | 0.8909402 | 24.24372 | 195538.774 | 2.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5003761 | 13.61593 | 109819.866 | 99.12 | | ^3A2 | 2 | 0.5240937 | 14.26132 | 115025.275 | 98.38 | | ^3A2 | 3 | 0.8524407 | 23.19609 | 187089.102 | 3.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3944686486 2 ^1A1 -112.3498949085 3 ^1A1 -112.2317612156 1 ^3A1 -112.4696422206 2 ^3A1 -112.4313695795 3 ^3A1 -112.3787357425 1 ^1B1 -112.5341222911 2 ^1B1 -112.3227596531 3 ^1B1 -112.1645037628 1 ^3B1 -112.6301478857 2 ^3B1 -112.3747805931 3 ^3B1 -112.1970015041 1 ^1B2 -112.5341222911 2 ^1B2 -112.3227596531 3 ^1B2 -112.1645037628 1 ^3B2 -112.6301478857 2 ^3B2 -112.3747805931 3 ^3B2 -112.1970015041 1 ^1A2 -112.3986854620 2 ^1A2 -112.3944688627 3 ^1A2 -112.0408056024 1 ^3A2 -112.4313696895 2 ^3A2 -112.4076521015 3 ^3A2 -112.0793051420 Total SCF energy: -112.6514517982 Total RSTAR energy: -112.9317458213 Total CC3 energy: -112.9394422917 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5354478 | 14.57028 | 117517.208 | 94.91 | | ^1A1 | 2 | 0.5781005 | 15.73092 | 126878.397 | 93.85 | | ^1A1 | 3 | 0.6953366 | 18.92107 | 152608.737 | 93.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4636292 | 12.61599 | 101754.843 | 99.15 | | ^3A1 | 2 | 0.5009920 | 13.63269 | 109955.041 | 99.00 | | ^3A1 | 3 | 0.5490293 | 14.93985 | 120497.998 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3951239 | 10.75187 | 86719.677 | 94.00 | | ^1B1 | 2 | 0.6071892 | 16.52246 | 133262.635 | 90.05 | | ^1B1 | 3 | 0.7643835 | 20.79993 | 167762.779 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2998425 | 8.15913 | 65807.830 | 99.06 | | ^3B1 | 2 | 0.5578287 | 15.17929 | 122429.237 | 97.97 | | ^3B1 | 3 | 0.7312529 | 19.89840 | 160491.459 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3951239 | 10.75187 | 86719.677 | 94.00 | | ^1B2 | 2 | 0.6071892 | 16.52246 | 133262.635 | 90.05 | | ^1B2 | 3 | 0.7643835 | 20.79993 | 167762.779 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2998425 | 8.15913 | 65807.830 | 99.06 | | ^3B2 | 2 | 0.5578287 | 15.17929 | 122429.237 | 97.97 | | ^3B2 | 3 | 0.7312529 | 19.89840 | 160491.459 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5324726 | 14.48932 | 116864.228 | 95.92 | | ^1A2 | 2 | 0.5354477 | 14.57027 | 117517.178 | 92.74 | | ^1A2 | 3 | 0.8108917 | 22.06549 | 177970.160 | 2.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5009900 | 13.63263 | 109954.589 | 99.00 | | ^3A2 | 2 | 0.5221752 | 14.20911 | 114604.219 | 97.99 | | ^3A2 | 3 | 0.7700474 | 20.95406 | 169005.874 | 6.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4039944912 2 ^1A1 -112.3613417725 3 ^1A1 -112.2441057189 1 ^3A1 -112.4758131110 2 ^3A1 -112.4384502593 3 ^3A1 -112.3904130091 1 ^1B1 -112.5443183669 2 ^1B1 -112.3322530432 3 ^1B1 -112.1750588201 1 ^3B1 -112.6395997513 2 ^3B1 -112.3816136389 3 ^3B1 -112.2081893938 1 ^1B2 -112.5443183669 2 ^1B2 -112.3322530432 3 ^1B2 -112.1750588201 1 ^3B2 -112.6395997513 2 ^3B2 -112.3816136389 3 ^3B2 -112.2081893938 1 ^1A2 -112.4069696847 2 ^1A2 -112.4039946270 3 ^1A2 -112.1285505724 1 ^3A2 -112.4384523176 2 ^3A2 -112.4172670427 3 ^3A2 -112.1693948622 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1247.183 163.192 Date and time (Linux) : Wed Oct 9 14:39:36 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 minutes 47 seconds Total wall time used in DALTON: 2 minutes 43 seconds Date and time (Linux) : Wed Oct 9 14:39:36 2019 Host name : nazare065.cluster