************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.11448811 Isotope 1 6 : 0.00000000 0.00000000 -1.48551189 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 -1.4855118867 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.978754 0.000000 1.000000 0.000000 IC 12.978754 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38938.95 MHz ( 1.298863 cm-1) @ Nuclear repulsion energy : 18.461538461538 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 0.00283359 0.00720226 0.02402414 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 -20.682953 -11.341883 -1.472234 -0.804846 -0.495529 -0.207457 Huckel EWMO eigenvalues for symmetry : 2 -0.676534 -0.346566 Huckel EWMO eigenvalues for symmetry : 3 -0.676534 -0.346566 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare077.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 -112.452040196 1.73D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004626 @ MULPOP C 0.55; O -0.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.600296298 8.44D-01 -1.48D-01 5 1 1 0 Virial theorem: -V/T = 2.014295 @ MULPOP C 0.00; O -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.633139864 3.33D-01 -3.28D-02 5 1 1 0 Virial theorem: -V/T = 2.005377 @ MULPOP C 0.37; O -0.37; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.638400215 5.79D-02 -5.26D-03 5 1 1 0 Virial theorem: -V/T = 2.008541 @ MULPOP C 0.32; O -0.32; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.638841615 1.92D-02 -4.41D-04 5 1 1 0 Virial theorem: -V/T = 2.008496 @ MULPOP C 0.31; O -0.31; ----------------------------------------------------------------------------- @ 6 -112.638926167 1.07D-02 -8.46D-05 5 1 1 0 Virial theorem: -V/T = 2.008446 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 7 -112.638942777 1.06D-03 -1.66D-05 5 1 1 0 Virial theorem: -V/T = 2.008469 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 8 -112.638942956 9.68D-05 -1.79D-07 5 1 1 0 Virial theorem: -V/T = 2.008472 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 9 -112.638942957 7.23D-06 -1.35D-09 5 1 1 0 Virial theorem: -V/T = 2.008472 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 10 -112.638942957 1.08D-06 -5.85D-12 5 1 1 0 Virial theorem: -V/T = 2.008472 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 11 -112.638942957 2.91D-07 -8.53D-14 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.638942957257 2.91D-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 -20.66509567 -11.45936234 -1.37116688 -0.78860257 -0.55671278 0.33713381 0.61635579 0.69625538 1.12009152 1.33191599 1.81347515 1.92221539 2.59447130 2.93301577 3.58126847 5.88957256 2 B1 -0.54438455 0.06534326 0.66138627 1.24018416 1.42965068 3.21242928 3 B2 -0.54438455 0.06534326 0.66138627 1.24018416 1.42965068 3.21242928 4 A2 1.33191599 2.93301577 E(LUMO) : 0.06534326 au (symmetry 3) - E(HOMO) : -0.54438455 au (symmetry 2) ------------------------------------------ gap : 0.60972781 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: -112.638942957257 @ Nuclear repulsion: 18.461538461538 @ Electronic energy: -131.100481418796 @ Final gradient norm: 0.000000291117 Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 0.9999 -0.0046 0.0189 -0.0026 -0.0555 -0.5940 2 C :s 0.0004 0.0012 0.3490 0.8464 0.4557 0.0830 -2.5359 3 C :s 0.0010 0.0025 -0.1200 -0.1696 0.1880 1.1055 3.5189 4 C :pz 0.0003 0.0032 0.2216 0.0601 -0.6945 0.3329 0.4863 5 C :pz 0.0005 -0.0014 -0.0834 -0.0684 0.1489 1.2900 -0.3995 6 C :dxx -0.0000 -0.0010 -0.0076 -0.0015 0.0053 -0.0046 -0.1664 7 C :dyy -0.0000 -0.0010 -0.0076 -0.0015 0.0053 -0.0046 -0.1664 8 C :dzz -0.0002 -0.0001 0.0232 0.0122 -0.0294 -0.0033 -0.1843 9 O :s 1.0004 0.0001 -0.0041 -0.0024 -0.0018 0.0534 -0.0190 10 O :s 0.0028 0.0010 0.8618 -0.4364 0.0610 -0.2278 -0.1428 11 O :s -0.0015 -0.0020 -0.0542 -0.0882 0.0601 -1.2423 -0.1284 12 O :pz -0.0018 -0.0004 -0.1391 -0.5163 0.5555 0.3697 -0.0988 13 O :pz 0.0018 0.0013 0.0289 0.0356 -0.0013 0.5636 0.0989 14 O :dxx -0.0006 0.0001 -0.0022 -0.0019 0.0016 0.0201 -0.0011 15 O :dyy -0.0006 0.0001 -0.0022 -0.0019 0.0016 0.0201 -0.0011 16 O :dzz -0.0005 -0.0001 0.0078 0.0132 -0.0102 0.0075 -0.0041 Orbital 8 9 10 11 12 13 14 1 C :s -0.2197 -0.1373 0.0000 0.0458 0.1114 0.2129 -0.0000 2 C :s -1.0910 -0.4622 0.0000 0.3332 -0.0129 2.7065 -0.0000 3 C :s 1.3380 -0.1372 -0.0000 -1.7764 -1.1187 -0.0120 -0.0000 4 C :pz -1.4626 -0.4794 0.0000 -0.5374 -0.1914 -0.1772 -0.0000 5 C :pz 1.7378 -0.0198 -0.0000 -0.9319 -0.6456 0.0273 0.0000 6 C :dxx -0.0745 0.0835 0.4973 0.0102 0.4713 -0.7064 0.0607 7 C :dyy -0.0745 0.0835 -0.4973 0.0102 0.4713 -0.7064 -0.0607 8 C :dzz 0.0741 -0.3093 0.0000 -0.2241 -0.5478 -0.9236 0.0000 9 O :s 0.0562 0.0931 0.0000 -0.7927 -0.0576 0.0936 -0.0000 10 O :s 0.3046 0.5774 0.0000 -3.0767 -0.0629 0.4342 -0.0000 11 O :s -0.8201 -0.1098 -0.0000 5.4969 1.2265 -0.3436 0.0000 12 O :pz -0.5674 0.9909 0.0000 0.2970 -0.9581 -0.3985 0.0000 13 O :pz 0.2377 -1.8687 -0.0000 -1.4419 0.4029 0.0711 -0.0000 14 O :dxx 0.0319 0.0415 0.0301 -0.1278 0.0031 0.0160 -0.5000 15 O :dyy 0.0319 0.0415 -0.0301 -0.1278 0.0031 0.0160 0.5000 16 O :dzz -0.0390 0.0332 -0.0000 -0.2400 -0.0095 0.0407 0.0000 Orbital 15 1 C :s 0.1183 2 C :s 0.4064 3 C :s 0.2111 4 C :pz 1.0211 5 C :pz 0.0425 6 C :dxx -0.0153 7 C :dyy -0.0153 8 C :dzz 0.4712 9 O :s 0.2957 10 O :s 1.0936 11 O :s -2.2778 12 O :pz 0.0931 13 O :pz 0.9019 14 O :dxx 0.3380 15 O :dyy 0.3380 16 O :dzz -0.6555 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3766 -0.7468 1.5458 -0.0006 -0.1454 0.1406 2 C :px 0.0095 -0.2840 -1.7972 -0.3105 0.3629 0.0959 3 C :dxz -0.0511 0.0113 0.0465 0.1429 1.0087 0.4613 4 O :px -0.8074 0.4752 0.0315 -1.4083 0.1733 0.0890 5 O :px -0.0318 0.1650 0.0978 1.7406 -0.6868 -0.3193 6 O :dxz 0.0239 0.0086 -0.0274 0.0087 -0.1401 1.0404 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3766 -0.7468 1.5458 -0.0006 -0.1454 0.1406 2 C :py 0.0095 -0.2840 -1.7972 -0.3105 0.3629 0.0959 3 C :dyz -0.0511 0.0113 0.0465 0.1429 1.0087 0.4613 4 O :py -0.8074 0.4752 0.0315 -1.4083 0.1733 0.0890 5 O :py -0.0318 0.1650 0.0978 1.7406 -0.6868 -0.3193 6 O :dyz 0.0239 0.0086 -0.0274 0.0087 -0.1401 1.0404 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9945 -0.1214 2 O :dxy -0.0601 1.0001 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.9816205482246119 Iter. 1: Coupled cluster CC2 energy : -112.9781914957113003 Iter. 2: Coupled cluster CC2 energy : -112.9968480139439464 Iter. 3: Coupled cluster CC2 energy : -113.0085229450166224 Iter. 4: Coupled cluster CC2 energy : -113.0079234450322758 Iter. 5: Coupled cluster CC2 energy : -113.0078348485027107 Iter. 6: Coupled cluster CC2 energy : -113.0079295014932796 Iter. 7: Coupled cluster CC2 energy : -113.0079144280099115 Iter. 8: Coupled cluster CC2 energy : -113.0079104032597996 Iter. 9: Coupled cluster CC2 energy : -113.0079107031466066 Iter. 10: Coupled cluster CC2 energy : -113.0079112124442133 Iter. 11: Coupled cluster CC2 energy : -113.0079113049760906 Iter. 12: Coupled cluster CC2 energy : -113.0079114044425808 Iter. 13: Coupled cluster CC2 energy : -113.0079114277857286 Iter. 14: Coupled cluster CC2 energy : -113.0079114359089516 CC2 energy converged to within 0.10D-07 is -113.007911435909 Final 2-norm of the CC vector function: 5.63775634D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6389429573 Total MP2 energy: -112.9816205482 Total CC2 energy: -113.0079114359 +--------------------------------------------+ ! 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. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2639737187 7.1830902814 2 0.3486159221 9.4863217990 3 0.5707149977 15.5299450758 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.743937717188317 @@ 1 2 -112.659295513770289 @@ 1 3 -112.437196438246673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0232 % Double Excitation Contribution : 4.9768 % ||T1||/||T2|| : 4.3696 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 | | 0.683160 | | 3 3 | 1 1 | 61 | | -0.683160 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.105840 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.105840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0922 % Double Excitation Contribution : 8.9078 % ||T1||/||T2|| : 3.1978 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 | | 0.273516 | | 2 2 | 1 1 | 56 | | 0.623933 | | 3 3 | 1 1 | 61 | | 0.623933 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.111764 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.184964 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.111764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0401 % Double Excitation Contribution : 5.9599 % ||T1||/||T2|| : 3.9723 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 | | 0.924901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | 0.050564 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.100498 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.100498 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.073109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048826 -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1946056102 5.2954880293 2 0.2254708773 6.1353746707 3 0.4704775929 12.8023465425 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.813305825681738 @@ 1 2 -112.782440558594971 @@ 1 3 -112.537433843010348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6554 % Double Excitation Contribution (+/-): 0.8402 % / 0.5044 % ||T1||/||T2|| : 8.5658 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 | | 0.693087 | | 3 3 | 1 1 | 61 | | 0.693087 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4130 % Double Excitation Contribution (+/-): 0.2920 % / 1.2950 % ||T1||/||T2|| : 7.8747 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 | | -0.694112 | | 3 3 | 1 1 | 61 | | 0.694112 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.084017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6462 % Double Excitation Contribution (+/-): 0.4346 % / 0.9193 % ||T1||/||T2|| : 8.5361 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 | | 0.953654 | | 1 1 | 3 5 | 47 | | -0.260334 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.034425 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043567 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.034425 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023271 ******************************************************************************* -------------------------- 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 0.2498118303 6.7977256940 2 0.4632691174 12.6061939465 3 0.5515423367 15.0082304315 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.758099605626725 @@ 2 2 -112.544642318495960 @@ 2 3 -112.456369099226436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7524 % Double Excitation Contribution : 5.2476 % ||T1||/||T2|| : 4.2493 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 | | 0.955151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.122315 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102188 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.060622 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.053325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5080 % Double Excitation Contribution : 10.4920 % ||T1||/||T2|| : 2.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.906656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.071529 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.067737 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.190424 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.151701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.189217 Printed all double excitations greater than 0.064783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9183 % Double Excitation Contribution : 5.0817 % ||T1||/||T2|| : 4.3219 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 | | 0.942070 | | 1 2 | 3 1 | 28 | | -0.200383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.123605 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.102461 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.050517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194852 Printed all double excitations greater than 0.045085 ******************************************************************************* -------------------------- 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 0.1881792231 5.1206171390 2 0.3760515198 10.2328823890 3 0.5097251664 13.8703273450 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.819732212847896 @@ 2 2 -112.631859916073068 @@ 2 3 -112.498186269488514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9171 % Double Excitation Contribution (+/-): 0.3202 % / 0.7627 % ||T1||/||T2|| : 9.5575 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 | | 0.976009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032904 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.033167 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4315 % Double Excitation Contribution (+/-): 0.6975 % / 1.8710 % ||T1||/||T2|| : 6.1590 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 | | 0.964917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.036472 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.032825 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.053235 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.051821 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.068494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5976 % Double Excitation Contribution (+/-): 0.3545 % / 1.0479 % ||T1||/||T2|| : 8.3850 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 | | 0.953266 | | 1 2 | 3 1 | 28 | | -0.248729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.054411 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.041767 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.048550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023684 ******************************************************************************* -------------------------- 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 0.2498118303 6.7977256940 2 0.4632691174 12.6061939465 3 0.5515423367 15.0082304315 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.758099605626725 @@ 3 2 -112.544642318495946 @@ 3 3 -112.456369099226421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7524 % Double Excitation Contribution : 5.2476 % ||T1||/||T2|| : 4.2493 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 | | 0.955151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102188 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.122315 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.060622 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.053325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5080 % Double Excitation Contribution : 10.4920 % ||T1||/||T2|| : 2.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.906656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.067737 | | 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.071529 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151701 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.190424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.189217 Printed all double excitations greater than 0.064783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9183 % Double Excitation Contribution : 5.0817 % ||T1||/||T2|| : 4.3219 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 | | 0.942070 | | 1 3 | 3 1 | 30 | | -0.200383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.050517 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.102461 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.123605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194852 Printed all double excitations greater than 0.045085 ******************************************************************************* -------------------------- 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 0.1881792231 5.1206171390 2 0.3760515198 10.2328823890 3 0.5097251664 13.8703273450 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.819732212847896 @@ 3 2 -112.631859916073083 @@ 3 3 -112.498186269488514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9171 % Double Excitation Contribution (+/-): 0.3202 % / 0.7627 % ||T1||/||T2|| : 9.5575 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 | | 0.976009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043334 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032904 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.033167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4315 % Double Excitation Contribution (+/-): 0.6975 % / 1.8710 % ||T1||/||T2|| : 6.1590 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 | | 0.964917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.036472 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.068494 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.053235 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.051821 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.032825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5976 % Double Excitation Contribution (+/-): 0.3545 % / 1.0479 % ||T1||/||T2|| : 8.3850 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 | | 0.953266 | | 1 3 | 3 1 | 30 | | -0.248729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.048550 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.054411 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.041767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023684 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518905740 6.8542911881 2 0.2639749693 7.1831243114 3 0.8113607055 22.0782478895 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.756020861903195 @@ 4 2 -112.743936466611373 @@ 4 3 -112.196550730434424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9589 % Double Excitation Contribution : 6.0411 % ||T1||/||T2|| : 3.9438 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 | | -0.679016 | | 3 2 | 1 1 | 11 | | 0.679026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.094241 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.094240 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.094239 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.094238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7516 % Double Excitation Contribution : 7.2484 % ||T1||/||T2|| : 3.5772 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 | | 0.674943 | | 3 2 | 1 1 | 11 | | 0.674946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.108360 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.100770 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.100769 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.053846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8616 % Double Excitation Contribution : 11.1384 % ||T1||/||T2|| : 2.8245 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 | | 0.657397 | | 3 2 | 2 1 | 12 | | 0.657404 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.133746 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.132672 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.132673 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.133746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.188533 Printed all double excitations greater than 0.066749 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254679363 6.1352946417 2 0.2484222889 6.7599143507 3 0.8120332441 22.0965485972 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.782443499610181 @@ 4 2 -112.759489146967510 @@ 4 3 -112.195878191781077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4129 % Double Excitation Contribution (+/-): 0.2920 % / 1.2951 % ||T1||/||T2|| : 7.8746 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 | | 0.694108 | | 3 2 | 1 1 | 11 | | 0.694116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.043934 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040083 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040076 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.043938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0296 % Double Excitation Contribution (+/-): 0.3216 % / 1.6489 % ||T1||/||T2|| : 7.0534 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 | | 0.693594 | | 3 2 | 1 1 | 11 | | -0.693570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.051798 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.044028 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044031 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.051798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5070 % Double Excitation Contribution (+/-): 0.8348 % / 2.6583 % ||T1||/||T2|| : 5.2563 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 | | 0.685735 | | 3 2 | 2 1 | 12 | | 0.685669 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.045938 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.066017 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.065462 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.045943 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.065469 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.066024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037379 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0079114359089516 Iter. 1: Coupled cluster CCSD energy : -112.9512491659934881 Iter. 2: Coupled cluster CCSD energy : -112.9699509574752341 Iter. 3: Coupled cluster CCSD energy : -112.9759508792447633 Iter. 4: Coupled cluster CCSD energy : -112.9764005586684732 Iter. 5: Coupled cluster CCSD energy : -112.9762912241347124 Iter. 6: Coupled cluster CCSD energy : -112.9761406999706992 Iter. 7: Coupled cluster CCSD energy : -112.9760868787999755 Iter. 8: Coupled cluster CCSD energy : -112.9760808065248483 Iter. 9: Coupled cluster CCSD energy : -112.9760774293614816 Iter. 10: Coupled cluster CCSD energy : -112.9760784397333850 Iter. 11: Coupled cluster CCSD energy : -112.9760777020695599 Iter. 12: Coupled cluster CCSD energy : -112.9760776265302411 Iter. 13: Coupled cluster CCSD energy : -112.9760776159562567 Iter. 14: Coupled cluster CCSD energy : -112.9760776097779882 CCSD energy converged to within 0.10D-07 is -112.976077609778 Final 2-norm of the CC vector function: 1.11571954D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6389429573 Total RSTAR energy: -113.0079114359 Total CCSD energy: -112.9760776098 +--------------------------------------------+ ! 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 0.2279621468 6.2031655617 2 0.3721217358 10.1259475262 3 0.5804202882 15.7940394663 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.748115462985822 @@ 1 2 -112.603955873961354 @@ 1 3 -112.395657321547546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8385 % Double Excitation Contribution : 7.1615 % ||T1||/||T2|| : 3.6005 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 | | 0.675040 | | 3 3 | 1 1 | 61 | | -0.675040 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.136228 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.136228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192705 Printed all double excitations greater than 0.053522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7946 % Double Excitation Contribution : 8.2054 % ||T1||/||T2|| : 3.3447 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 | | 0.347047 | | 1 1 | 3 5 | 47 | | -0.202133 | | 2 2 | 1 1 | 56 | | 0.602442 | | 3 3 | 1 1 | 61 | | 0.602442 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.123130 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.119938 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.123130 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.086238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191619 Printed all double excitations greater than 0.057290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5912 % Double Excitation Contribution : 16.4088 % ||T1||/||T2|| : 2.2571 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 | | 0.838076 | | 2 2 | 1 1 | 56 | | -0.209182 | | 3 3 | 1 1 | 61 | | -0.209182 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.090370 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.090370 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.163731 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.163731 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.094354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.182856 Printed all double excitations greater than 0.081016 -------------------------- 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 0.1663784904 4.5273890257 2 0.1985949089 5.4040423672 3 0.4644986069 12.6396500579 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.809699119409260 @@ 1 2 -112.777482700915527 @@ 1 3 -112.511579002858099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7389 % Double Excitation Contribution (+/-): 0.6728 % / 0.5883 % ||T1||/||T2|| : 8.8483 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 | | 0.693192 | | 3 3 | 1 1 | 61 | | 0.693192 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.063080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3147 % Double Excitation Contribution (+/-): 0.1872 % / 1.4981 % ||T1||/||T2|| : 7.6378 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 | | -0.693758 | | 3 3 | 1 1 | 61 | | 0.693758 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.090520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2254 % Double Excitation Contribution (+/-): 0.2515 % / 1.5232 % ||T1||/||T2|| : 7.4397 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 | | 0.943307 | | 1 1 | 3 5 | 47 | | -0.288070 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043577 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043577 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.034886 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.034886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026643 ******************************************************************************* -------------------------- 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 0.2420453052 6.5863877953 2 0.4346455858 11.8273080316 3 0.5237155196 14.2510242201 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.734032304605805 @@ 2 2 -112.541432023933282 @@ 2 3 -112.452362090193546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5378 % Double Excitation Contribution : 5.4622 % ||T1||/||T2|| : 4.1602 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 | | 0.953656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.120275 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080896 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.064575 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.052774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4210 % Double Excitation Contribution : 33.5790 % ||T1||/||T2|| : 1.4064 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 | | -0.182291 | | 2 1 | 1 4 | 16 | | 0.780444 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.421327 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.186225 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.248746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.162998 Printed all double excitations greater than 0.115895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9618 % Double Excitation Contribution : 13.0382 % ||T1||/||T2|| : 2.5826 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 | | 0.893598 | | 1 2 | 3 1 | 28 | | -0.231014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.144736 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.087125 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080013 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.173076 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.105254 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.127807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.186507 Printed all double excitations greater than 0.072217 ******************************************************************************* -------------------------- 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 0.1771828616 4.8213909214 2 0.3671483551 9.9906149523 3 0.4693959020 12.7729122351 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.798894748214707 @@ 2 2 -112.608929254692782 @@ 2 3 -112.506681707808198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7538 % Double Excitation Contribution (+/-): 0.2111 % / 1.0351 % ||T1||/||T2|| : 8.9020 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 | | 0.974629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026296 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043584 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.027084 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.024425 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.030795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9990 % Double Excitation Contribution (+/-): 0.4203 % / 3.5807 % ||T1||/||T2|| : 4.8983 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 | | 0.954220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048952 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.049791 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.106932 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.045579 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.096321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195958 Printed all double excitations greater than 0.040005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7914 % Double Excitation Contribution (+/-): 4.3057 % / 24.9029 % ||T1||/||T2|| : 1.5568 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 | | 0.792524 | | 1 2 | 3 1 | 28 | | -0.242506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.124859 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.281967 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.180399 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.141616 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.331882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.168275 Printed all double excitations greater than 0.108090 ******************************************************************************* -------------------------- 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 0.2420453052 6.5863877953 2 0.4346455858 11.8273080316 3 0.5237155196 14.2510242201 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.734032304605805 @@ 3 2 -112.541432023933282 @@ 3 3 -112.452362090193546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5378 % Double Excitation Contribution : 5.4622 % ||T1||/||T2|| : 4.1602 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 | | 0.953656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080896 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.120275 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.064575 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.052774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4210 % Double Excitation Contribution : 33.5790 % ||T1||/||T2|| : 1.4064 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 | | -0.182291 | | 3 1 | 1 4 | 16 | | 0.780444 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.186225 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.421327 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.248746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.162998 Printed all double excitations greater than 0.115895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9618 % Double Excitation Contribution : 13.0382 % ||T1||/||T2|| : 2.5826 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 | | 0.893598 | | 1 3 | 3 1 | 30 | | -0.231014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.087125 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080013 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.144736 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.127807 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.105254 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.173076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.186507 Printed all double excitations greater than 0.072217 ******************************************************************************* -------------------------- 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 0.1771828616 4.8213909214 2 0.3671483551 9.9906149523 3 0.4693959020 12.7729122351 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.798894748214707 @@ 3 2 -112.608929254692782 @@ 3 3 -112.506681707808198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7538 % Double Excitation Contribution (+/-): 0.2111 % / 1.0351 % ||T1||/||T2|| : 8.9020 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 | | 0.974629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043584 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.027084 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.030795 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026296 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.024425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9990 % Double Excitation Contribution (+/-): 0.4203 % / 3.5807 % ||T1||/||T2|| : 4.8983 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 | | 0.954220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048952 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.106932 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.049791 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.096321 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.045579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195958 Printed all double excitations greater than 0.040005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7914 % Double Excitation Contribution (+/-): 4.3057 % / 24.9029 % ||T1||/||T2|| : 1.5568 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 | | 0.792524 | | 1 3 | 3 1 | 30 | | -0.242506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.124859 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.281967 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.180399 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.331882 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.141616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.168275 Printed all double excitations greater than 0.108090 ******************************************************************************* -------------------------- 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 0.2242867661 6.1031533645 2 0.2279600807 6.2031093407 3 0.5820477251 15.8383242768 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.751790843715568 @@ 4 2 -112.748117529068651 @@ 4 3 -112.394029884657527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2814 % Double Excitation Contribution : 7.7186 % ||T1||/||T2|| : 3.4577 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 | | -0.672848 | | 3 2 | 1 1 | 11 | | 0.672848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.113441 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.113441 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.113441 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.113441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3003 % Double Excitation Contribution : 10.6997 % ||T1||/||T2|| : 2.8890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.662052 | | 3 2 | 1 1 | 11 | | 0.662052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139612 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.127611 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127611 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.188998 Printed all double excitations greater than 0.065421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8178 % Double Excitation Contribution : 99.1822 % ||T1||/||T2|| : 0.0908 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 | | 0.027060 | | 3 2 | 1 1 | 11 | | 0.027060 | | 4 1 | 1 5 | 9 | | -0.079728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.218572 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.945042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.018087 Printed all double excitations greater than 0.199180 ******************************************************************************* -------------------------- 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 0.1985976814 5.4041178119 2 0.2160217986 5.8782521608 3 0.5346656885 14.5489934733 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.777479928372870 @@ 4 2 -112.760055811129206 @@ 4 3 -112.441411921290239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3148 % Double Excitation Contribution (+/-): 0.1872 % / 1.4979 % ||T1||/||T2|| : 7.6382 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 | | 0.693758 | | 3 2 | 1 1 | 11 | | 0.693758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050903 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039607 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039606 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5504 % Double Excitation Contribution (+/-): 0.1885 % / 2.2611 % ||T1||/||T2|| : 6.3105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691857 | | 3 2 | 1 1 | 11 | | -0.691857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.064741 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.046778 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046778 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7557 % Double Excitation Contribution (+/-): 7.2197 % / 92.0246 % ||T1||/||T2|| : 0.0873 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 | | 0.060724 | | 3 2 | 1 1 | 11 | | -0.060724 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.222086 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.253333 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.904114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.017386 Printed all double excitations greater than 0.199243 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 : -112.9760776097779882 Iter. 1: Coupled cluster CC3 energy : -113.0061237636814155 Iter. 2: Coupled cluster CC3 energy : -113.0014983117179952 Iter. 3: Coupled cluster CC3 energy : -113.0029395721547303 Iter. 4: Coupled cluster CC3 energy : -113.0034095355048862 Iter. 5: Coupled cluster CC3 energy : -113.0033991870933505 Iter. 6: Coupled cluster CC3 energy : -113.0034351171511133 Iter. 7: Coupled cluster CC3 energy : -113.0034347072202792 Iter. 8: Coupled cluster CC3 energy : -113.0034356124391621 Iter. 9: Coupled cluster CC3 energy : -113.0034355349155533 Iter. 10: Coupled cluster CC3 energy : -113.0034355155530648 Iter. 11: Coupled cluster CC3 energy : -113.0034355395219166 Iter. 12: Coupled cluster CC3 energy : -113.0034355541187949 Iter. 13: Coupled cluster CC3 energy : -113.0034355612400958 CC3 energy converged to within 0.10D-07 is -113.003435561240 Final 2-norm of the CC vector function: 4.56178460D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6389429573 Total RSTAR energy: -112.9760776098 Total CC3 energy: -113.0034355612 +--------------------------------------------+ ! 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= 0.580420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347099900 6.3867837146 2 0.3700554998 10.0697223834 3 0.5009097374 13.6304473197 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.768725571284904 @@ 1 2 -112.633380061466326 @@ 1 3 -112.502525823810061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2116 % Double Excitation Contribution : 9.7884 % ||T1||/||T2|| : 3.0358 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 | | 0.665561 | | 3 3 | 1 1 | 61 | | -0.665561 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.166646 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.166646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189960 Printed all double excitations greater than 0.062573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4083 % Double Excitation Contribution : 16.5917 % ||T1||/||T2|| : 2.2421 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 | | 0.351323 | | 1 1 | 3 5 | 47 | | -0.198101 | | 2 2 | 1 1 | 56 | | 0.565897 | | 3 3 | 1 1 | 61 | | 0.565897 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.181470 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.201316 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.181470 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.135467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.182656 Printed all double excitations greater than 0.081466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4070 % Double Excitation Contribution : 98.5930 % ||T1||/||T2|| : 0.1195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 4 | 38 | | -0.027120 | | 1 1 | 5 5 | 49 | | 0.087344 | | 2 2 | 1 1 | 56 | | 0.052955 | | 3 3 | 1 1 | 61 | | -0.052955 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.650297 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.650297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.023724 Printed all double excitations greater than 0.198588 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= 0.500910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235124 6.398045 2 0.369193 10.046251 3 0.504030 13.715349 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= 0.504030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235105 6.397536 2 0.369217 10.046914 3 0.503911 13.712128 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= 0.503911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235105 6.397541 2 0.369217 10.046903 3 0.503916 13.712250 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.499519621399827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4266 % Double Excitation Contribution : 9.5734 % ||T1||/||T2|| : 3.0734 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 | | 0.666376 | | 3 3 | 1 1 | 61 | | -0.666376 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.164081 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.164081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.190186 Printed all double excitations greater than 0.061882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3889 % Double Excitation Contribution : 15.6111 % ||T1||/||T2|| : 2.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.348324 | | 1 1 | 3 5 | 47 | | -0.197716 | | 2 2 | 1 1 | 56 | | 0.571319 | | 3 3 | 1 1 | 61 | | 0.571319 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.175803 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.190049 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.175803 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.134161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.183727 Printed all double excitations greater than 0.079022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4016 % Double Excitation Contribution : 98.5984 % ||T1||/||T2|| : 0.1192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 4 | 38 | | -0.027130 | | 1 1 | 5 5 | 49 | | 0.088112 | | 2 2 | 1 1 | 56 | | 0.052053 | | 3 3 | 1 1 | 61 | | -0.052053 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.650551 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.650551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.023678 Printed all double excitations greater than 0.198593 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= 0.369217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235746 6.414985 2 0.368390 10.024403 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= 0.368390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235746 6.414973 2 0.368388 10.024344 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.635047694203365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7392 % Double Excitation Contribution : 9.2608 % ||T1||/||T2|| : 3.1302 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 | | 0.667553 | | 3 3 | 1 1 | 61 | | -0.667553 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.160337 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.160337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.190514 Printed all double excitations greater than 0.060863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6549 % Double Excitation Contribution : 14.3451 % ||T1||/||T2|| : 2.4436 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 | | 0.344578 | | 1 1 | 3 5 | 47 | | -0.197197 | | 2 2 | 1 1 | 56 | | 0.578179 | | 3 3 | 1 1 | 61 | | 0.578179 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.168057 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.175362 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.168057 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.131691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.185100 Printed all double excitations greater than 0.075750 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236312 6.430389 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236312 6.430370 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.767123801000110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9892 % Double Excitation Contribution : 9.0108 % ||T1||/||T2|| : 3.1777 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 | | 0.668496 | | 3 3 | 1 1 | 61 | | -0.668496 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.157309 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.157309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190777 Printed all double excitations greater than 0.060036 -------------------------- 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= 0.464499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1807549133 4.9185913924 2 0.2100752533 5.7164384297 3 0.4547202195 12.3735665998 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.822680647984456 @@ 1 2 -112.793360307971170 @@ 1 3 -112.548715341777154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1489 % Double Excitation Contribution (+/-): 1.1914 % / 0.6596 % ||T1||/||T2|| : 7.2817 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 | | 0.691311 | | 3 3 | 1 1 | 61 | | 0.691311 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.090976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4879 % Double Excitation Contribution (+/-): 0.1988 % / 2.3133 % ||T1||/||T2|| : 6.2296 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 | | -0.690971 | | 3 3 | 1 1 | 61 | | 0.690971 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.121320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5685 % Double Excitation Contribution (+/-): 0.3056 % / 2.1260 % ||T1||/||T2|| : 6.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.942838 | | 1 1 | 3 5 | 47 | | -0.272994 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.050140 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.050140 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.046820 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.032167 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.046820 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.032167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031187 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= 0.454720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180720 4.917653 2 0.210076 5.716445 3 0.454805 12.375885 Converged root to diff. -0.000085 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.548630141236075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1564 % Double Excitation Contribution (+/-): 1.1842 % / 0.6594 % ||T1||/||T2|| : 7.2968 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 | | 0.691338 | | 3 3 | 1 1 | 61 | | 0.691338 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.090628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4974 % Double Excitation Contribution (+/-): 0.1986 % / 2.3040 % ||T1||/||T2|| : 6.2417 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 | | -0.691006 | | 3 3 | 1 1 | 61 | | 0.691006 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.120987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5721 % Double Excitation Contribution (+/-): 0.3050 % / 2.1229 % ||T1||/||T2|| : 6.3394 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 | | 0.942865 | | 1 1 | 3 5 | 47 | | -0.273008 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.050081 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.050081 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.046759 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.032139 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.046759 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.032139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031164 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= 0.210076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180101 4.900786 2 0.210160 5.718750 Converged root to diff. -0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.793275357382655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3045 % Double Excitation Contribution (+/-): 1.0401 % / 0.6553 % ||T1||/||T2|| : 7.6145 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 | | 0.691876 | | 3 3 | 1 1 | 61 | | 0.691876 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.083263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6913 % Double Excitation Contribution (+/-): 0.1974 % / 2.1113 % ||T1||/||T2|| : 6.5049 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 | | -0.691726 | | 3 3 | 1 1 | 61 | | 0.691726 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.113795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030389 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180042 4.899181 Converged root to diff. 0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.823393983328629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3179 % Double Excitation Contribution (+/-): 1.0272 % / 0.6549 % ||T1||/||T2|| : 7.6451 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 | | 0.691923 | | 3 3 | 1 1 | 61 | | 0.691923 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025939 ******************************************************************************* -------------------------- 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= 0.523716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2403901735 6.5413493724 2 0.3988781930 10.8540277620 3 0.5035993519 13.7036354529 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.763045387702988 @@ 2 2 -112.604557368264906 @@ 2 3 -112.499836209321643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4437 % Double Excitation Contribution : 7.5563 % ||T1||/||T2|| : 3.4977 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 | | 0.946738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.153941 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.110159 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071654 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.057054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192295 Printed all double excitations greater than 0.054977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4058 % Double Excitation Contribution : 55.5942 % ||T1||/||T2|| : 0.8937 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 | | 0.649437 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.549946 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.268072 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.345509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.133275 Printed all double excitations greater than 0.149123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7878 % Double Excitation Contribution : 68.2122 % ||T1||/||T2|| : 0.6827 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 | | 0.460468 | | 1 2 | 3 1 | 28 | | -0.116120 | | 2 1 | 1 4 | 16 | | -0.292916 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.595303 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.185190 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.454061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.112761 Printed all double excitations greater than 0.165181 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= 0.503599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240520 6.544890 2 0.399429 10.869026 3 0.504206 13.720146 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= 0.504206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240516 6.544780 2 0.399411 10.868515 3 0.504191 13.719745 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.499244187502001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4842 % Double Excitation Contribution : 7.5158 % ||T1||/||T2|| : 3.5079 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 | | 0.946907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.153380 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109601 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071591 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.057030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192337 Printed all double excitations greater than 0.054830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6009 % Double Excitation Contribution : 55.3991 % ||T1||/||T2|| : 0.8973 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 | | 0.650770 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.548802 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.266639 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.345427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.133568 Printed all double excitations greater than 0.148861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3392 % Double Excitation Contribution : 67.6608 % ||T1||/||T2|| : 0.6913 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 | | 0.469171 | | 1 2 | 3 1 | 28 | | -0.118458 | | 2 1 | 1 4 | 16 | | -0.287790 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.593147 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.185992 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.449954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.113735 Printed all double excitations greater than 0.164512 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= 0.399411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241174 6.562683 2 0.402074 10.940996 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= 0.402074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241158 6.562243 2 0.402011 10.939264 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.601425003691077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6666 % Double Excitation Contribution : 7.3334 % ||T1||/||T2|| : 3.5547 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 | | 0.947658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.150802 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107050 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071303 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.056922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5408 % Double Excitation Contribution : 54.4592 % ||T1||/||T2|| : 0.9145 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 | | 0.657093 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.543348 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.260165 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.344445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.134968 Printed all double excitations greater than 0.147593 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242096 6.587770 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242091 6.587637 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.761344338079979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8981 % Double Excitation Contribution : 7.1019 % ||T1||/||T2|| : 3.6167 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 | | 0.948587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.147454 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.103800 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.070883 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.056743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053299 ******************************************************************************* -------------------------- 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= 0.469396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1744134879 4.7460324304 2 0.3542707789 9.6401982793 3 0.4110679265 11.1857272835 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.829022073349918 @@ 2 2 -112.649164782327631 @@ 2 3 -112.592367634772145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1883 % Double Excitation Contribution (+/-): 0.3134 % / 1.4983 % ||T1||/||T2|| : 7.3619 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 | | 0.969757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036668 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057041 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032835 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.032591 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7020 % Double Excitation Contribution (+/-): 1.7618 % / 10.5361 % ||T1||/||T2|| : 2.6705 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 | | 0.899250 | | 2 1 | 1 5 | 21 | | -0.198765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.084857 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.119907 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.189174 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.073003 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.204319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187299 Printed all double excitations greater than 0.070137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4457 % Double Excitation Contribution (+/-): 10.3554 % / 55.1988 % ||T1||/||T2|| : 0.7249 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 | | 0.167163 | | 2 1 | 1 4 | 16 | | 0.537640 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.462233 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.290123 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.508013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.117381 Printed all double excitations greater than 0.161931 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= 0.411068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174906 4.759448 2 0.355146 9.664013 3 0.412775 11.232166 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= 0.412775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174896 4.759166 2 0.355147 9.664034 3 0.412732 11.231006 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.590703684972269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2083 % Double Excitation Contribution (+/-): 0.3098 % / 1.4819 % ||T1||/||T2|| : 7.4037 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 | | 0.969992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036238 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.056569 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032484 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.032398 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1316 % Double Excitation Contribution (+/-): 1.6605 % / 10.2078 % ||T1||/||T2|| : 2.7250 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 | | 0.902646 | | 2 1 | 1 5 | 21 | | -0.193490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.083088 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.116117 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.185495 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.072588 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.201032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.187757 Printed all double excitations greater than 0.068901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9565 % Double Excitation Contribution (+/-): 10.4974 % / 55.5460 % ||T1||/||T2|| : 0.7170 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 | | 0.172190 | | 2 1 | 1 4 | 16 | | 0.531174 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.461137 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.292211 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.511405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.116544 Printed all double excitations greater than 0.162534 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= 0.355147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175355 4.771643 2 0.355927 9.685268 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= 0.355927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175350 4.771524 2 0.355930 9.685336 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.647506000797947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2265 % Double Excitation Contribution (+/-): 0.3066 % / 1.4669 % ||T1||/||T2|| : 7.4421 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 | | 0.970212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035860 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.056138 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032188 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.032213 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5170 % Double Excitation Contribution (+/-): 1.5734 % / 9.9096 % ||T1||/||T2|| : 2.7764 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 | | 0.905649 | | 2 1 | 1 5 | 21 | | -0.188704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.081512 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.112741 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.182309 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.072107 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.197814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.188167 Printed all double excitations greater than 0.067773 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176643 4.806696 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176637 4.806541 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.826798418231604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2782 % Double Excitation Contribution (+/-): 0.2980 % / 1.4238 % ||T1||/||T2|| : 7.5550 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 | | 0.970798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.034818 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.054927 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.031280 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.031664 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026244 ******************************************************************************* -------------------------- 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= 0.523716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2403901735 6.5413493724 2 0.3988781930 10.8540277620 3 0.5035993519 13.7036354529 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.763045387702974 @@ 3 2 -112.604557368264906 @@ 3 3 -112.499836209321643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4437 % Double Excitation Contribution : 7.5563 % ||T1||/||T2|| : 3.4977 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 | | 0.946738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.110159 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.153941 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071654 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.057054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192295 Printed all double excitations greater than 0.054977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4058 % Double Excitation Contribution : 55.5942 % ||T1||/||T2|| : 0.8937 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 | | 0.649437 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.268072 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.549946 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.345509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.133275 Printed all double excitations greater than 0.149123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7878 % Double Excitation Contribution : 68.2122 % ||T1||/||T2|| : 0.6827 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 | | 0.460468 | | 1 3 | 3 1 | 30 | | -0.116120 | | 3 1 | 1 4 | 16 | | -0.292916 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.454061 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.185190 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.595303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.112761 Printed all double excitations greater than 0.165181 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= 0.503599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240520 6.544890 2 0.399429 10.869026 3 0.504206 13.720146 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= 0.504206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240516 6.544780 2 0.399411 10.868515 3 0.504191 13.719745 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.499244187502015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4842 % Double Excitation Contribution : 7.5158 % ||T1||/||T2|| : 3.5079 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 | | 0.946907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109601 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.153380 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071591 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.057030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192337 Printed all double excitations greater than 0.054830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6009 % Double Excitation Contribution : 55.3991 % ||T1||/||T2|| : 0.8973 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 | | 0.650770 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.266639 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.548802 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.345427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.133568 Printed all double excitations greater than 0.148861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3392 % Double Excitation Contribution : 67.6608 % ||T1||/||T2|| : 0.6913 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 | | 0.469171 | | 1 3 | 3 1 | 30 | | -0.118458 | | 3 1 | 1 4 | 16 | | -0.287790 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.449954 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.185992 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.593147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.113735 Printed all double excitations greater than 0.164512 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= 0.399411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241174 6.562683 2 0.402074 10.940996 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= 0.402074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241158 6.562243 2 0.402011 10.939264 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.601425003691077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6666 % Double Excitation Contribution : 7.3334 % ||T1||/||T2|| : 3.5547 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 | | 0.947658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107050 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.150802 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071303 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.056922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5408 % Double Excitation Contribution : 54.4592 % ||T1||/||T2|| : 0.9145 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 | | 0.657093 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.260165 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.543348 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.344445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.134968 Printed all double excitations greater than 0.147593 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242096 6.587770 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242091 6.587637 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.761344338079979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8981 % Double Excitation Contribution : 7.1019 % ||T1||/||T2|| : 3.6167 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 | | 0.948587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.103800 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.147454 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.070883 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.056743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053299 ******************************************************************************* -------------------------- 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= 0.469396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1744134879 4.7460324304 2 0.3542707789 9.6401982793 3 0.4110679265 11.1857272835 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.829022073349918 @@ 3 2 -112.649164782327631 @@ 3 3 -112.592367634772145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1883 % Double Excitation Contribution (+/-): 0.3134 % / 1.4983 % ||T1||/||T2|| : 7.3619 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 | | 0.969757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057041 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.032835 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046732 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036668 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.032591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7020 % Double Excitation Contribution (+/-): 1.7618 % / 10.5361 % ||T1||/||T2|| : 2.6705 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 | | 0.899250 | | 3 1 | 1 5 | 21 | | -0.198765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.084857 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.189174 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.119907 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.204319 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.073003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187299 Printed all double excitations greater than 0.070137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4457 % Double Excitation Contribution (+/-): 10.3554 % / 55.1988 % ||T1||/||T2|| : 0.7249 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 | | 0.167163 | | 3 1 | 1 4 | 16 | | 0.537640 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.462233 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.290123 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.508013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.117381 Printed all double excitations greater than 0.161931 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= 0.411068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174906 4.759448 2 0.355146 9.664013 3 0.412775 11.232166 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= 0.412775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174896 4.759166 2 0.355147 9.664034 3 0.412732 11.231006 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.590703684972269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2083 % Double Excitation Contribution (+/-): 0.3098 % / 1.4819 % ||T1||/||T2|| : 7.4037 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 | | 0.969992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.056569 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.032484 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046310 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036238 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.032398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1316 % Double Excitation Contribution (+/-): 1.6605 % / 10.2078 % ||T1||/||T2|| : 2.7250 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 | | 0.902646 | | 3 1 | 1 5 | 21 | | -0.193490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.083088 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.185495 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.116117 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.201032 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.072588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.187757 Printed all double excitations greater than 0.068901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9565 % Double Excitation Contribution (+/-): 10.4974 % / 55.5460 % ||T1||/||T2|| : 0.7170 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 | | 0.172190 | | 3 1 | 1 4 | 16 | | 0.531174 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.461137 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.292211 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.511405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.116544 Printed all double excitations greater than 0.162534 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= 0.355147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175355 4.771643 2 0.355927 9.685268 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= 0.355927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175350 4.771524 2 0.355930 9.685336 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.647506000797947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2265 % Double Excitation Contribution (+/-): 0.3066 % / 1.4669 % ||T1||/||T2|| : 7.4421 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 | | 0.970212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.056138 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.032188 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045911 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035860 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.032213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5170 % Double Excitation Contribution (+/-): 1.5734 % / 9.9096 % ||T1||/||T2|| : 2.7764 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 | | 0.905649 | | 3 1 | 1 5 | 21 | | -0.188704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.081512 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.182309 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.112741 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.197814 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.072107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.188167 Printed all double excitations greater than 0.067773 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176643 4.806696 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176637 4.806541 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.826798418231590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2782 % Double Excitation Contribution (+/-): 0.2980 % / 1.4238 % ||T1||/||T2|| : 7.5550 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 | | 0.970798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.054927 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.031280 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044741 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.034818 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.031664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026244 ******************************************************************************* -------------------------- 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= 0.582048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2317587285 6.3064758043 2 0.2347011181 6.3865423000 3 0.5008432571 13.6286382969 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.771676832775555 @@ 4 2 -112.768734443107320 @@ 4 3 -112.502592304178165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2280 % Double Excitation Contribution : 11.7720 % ||T1||/||T2|| : 2.7377 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 | | -0.657986 | | 3 2 | 1 1 | 11 | | 0.657986 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.147179 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.147179 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.147179 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.147179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187860 Printed all double excitations greater than 0.068621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1900 % Double Excitation Contribution : 14.8100 % ||T1||/||T2|| : 2.3984 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 | | 0.646771 | | 3 2 | 1 1 | 11 | | 0.646771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.168683 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.155320 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.155320 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.168683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.184597 Printed all double excitations greater than 0.076968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7435 % Double Excitation Contribution : 99.2565 % ||T1||/||T2|| : 0.0865 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 | | 0.038505 | | 3 2 | 1 1 | 11 | | 0.038505 | | 4 1 | 1 4 | 7 | | 0.019710 | | 4 1 | 1 5 | 9 | | -0.063478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.207261 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.945333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.017245 Printed all double excitations greater than 0.199255 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= 0.500843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232019 6.313553 2 0.235124 6.398053 3 0.504032 13.715417 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= 0.504032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232001 6.313073 2 0.235103 6.397466 3 0.503912 13.712138 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= 0.503912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232002 6.313091 2 0.235103 6.397488 3 0.503916 13.712262 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.499519176642579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5777 % Double Excitation Contribution : 11.4223 % ||T1||/||T2|| : 2.7847 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 | | -0.659310 | | 3 2 | 1 1 | 11 | | 0.659310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.144430 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.144430 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.144430 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.144430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.188231 Printed all double excitations greater than 0.067594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5414 % Double Excitation Contribution : 14.4586 % ||T1||/||T2|| : 2.4323 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 | | 0.648126 | | 3 2 | 1 1 | 11 | | 0.648126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.166230 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.152950 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.152950 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.166230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.184977 Printed all double excitations greater than 0.076049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7401 % Double Excitation Contribution : 99.2599 % ||T1||/||T2|| : 0.0864 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 | | 0.037827 | | 3 2 | 1 1 | 11 | | 0.037827 | | 4 1 | 1 4 | 7 | | 0.019714 | | 4 1 | 1 5 | 9 | | -0.064029 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.208993 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.945470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.017206 Printed all double excitations greater than 0.199258 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= 0.235103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232811 6.335114 2 0.236311 6.430349 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= 0.236311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232806 6.334985 2 0.236305 6.430189 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.767130439399608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4558 % Double Excitation Contribution : 10.5442 % ||T1||/||T2|| : 2.9127 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 | | -0.662618 | | 3 2 | 1 1 | 11 | | 0.662618 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.137364 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.137364 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.137364 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.137364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.189162 Printed all double excitations greater than 0.064944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4425 % Double Excitation Contribution : 13.5575 % ||T1||/||T2|| : 2.5251 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 | | 0.651578 | | 3 2 | 1 1 | 11 | | 0.651578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.159833 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.146792 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.146792 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.159833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.185949 Printed all double excitations greater than 0.073641 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232820 6.335359 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.770615384101589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4558 % Double Excitation Contribution : 10.5442 % ||T1||/||T2|| : 2.9127 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 | | -0.662618 | | 3 2 | 1 1 | 11 | | 0.662618 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.137364 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.137364 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.137364 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.137364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.189162 Printed all double excitations greater than 0.064944 ******************************************************************************* -------------------------- 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= 0.534666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2100961002 5.7170057037 2 0.2242441059 6.1019925213 3 0.4502946060 12.2531395313 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.793339461036197 @@ 4 2 -112.779191455383810 @@ 4 3 -112.553140955249859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4118 % Double Excitation Contribution (+/-): 0.1990 % / 2.3892 % ||T1||/||T2|| : 6.1348 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 | | 0.690688 | | 3 2 | 1 1 | 11 | | 0.690688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069505 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.054560 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.054560 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4481 % Double Excitation Contribution (+/-): 0.2117 % / 3.3402 % ||T1||/||T2|| : 5.2109 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 | | 0.688067 | | 3 2 | 1 1 | 11 | | -0.688067 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.082458 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.060401 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.060401 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.082458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2746 % Double Excitation Contribution (+/-): 7.6688 % / 91.0566 % ||T1||/||T2|| : 0.1136 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 | | 0.078897 | | 3 2 | 1 1 | 11 | | -0.078897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.217982 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.263467 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.897859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.022580 Printed all double excitations greater than 0.198721 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= 0.450295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210080 5.716563 2 0.224506 6.109126 3 0.453731 12.346656 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= 0.453731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210099 5.717092 2 0.224522 6.109552 3 0.453596 12.342987 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= 0.453596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210099 5.717071 2 0.224521 6.109536 3 0.453602 12.343131 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.549833819896406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5022 % Double Excitation Contribution (+/-): 0.1986 % / 2.2992 % ||T1||/||T2|| : 6.2478 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 | | 0.691025 | | 3 2 | 1 1 | 11 | | 0.691025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.067818 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.052996 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.052996 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.067818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.031609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5546 % Double Excitation Contribution (+/-): 0.2105 % / 3.2349 % ||T1||/||T2|| : 5.2938 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 | | 0.688467 | | 3 2 | 1 1 | 11 | | -0.688467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.080833 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.058910 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.058910 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.080833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2448 % Double Excitation Contribution (+/-): 7.6727 % / 91.0825 % ||T1||/||T2|| : 0.1123 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 | | 0.077970 | | 3 2 | 1 1 | 11 | | -0.077970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.219269 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.263499 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.898145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.022314 Printed all double excitations greater than 0.198751 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= 0.224521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210151 5.718502 2 0.225155 6.126767 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= 0.225155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210154 5.718571 2 0.225157 6.126824 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.778278913967569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6820 % Double Excitation Contribution (+/-): 0.1975 % / 2.1205 % ||T1||/||T2|| : 6.4916 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 | | 0.691692 | | 3 2 | 1 1 | 11 | | 0.691692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.064349 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049797 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049797 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7708 % Double Excitation Contribution (+/-): 0.2082 % / 3.0211 % ||T1||/||T2|| : 5.4742 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 | | 0.689270 | | 3 2 | 1 1 | 11 | | -0.689270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.077430 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.055826 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.055826 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.077430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035940 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210150 5.718482 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.793285199780641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6907 % Double Excitation Contribution (+/-): 0.1975 % / 2.1119 % ||T1||/||T2|| : 6.5041 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 | | 0.691722 | | 3 2 | 1 1 | 11 | | 0.691722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.064181 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049628 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049628 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030393 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6389429573 Total MP2 energy: -112.9816205482 Total CC2 energy: -113.0079114359 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2639737 | 7.18309 | 57935.534 | 95.02 | | ^1A1 | 2 | 0.3486159 | 9.48632 | 76512.350 | 91.09 | | ^1A1 | 3 | 0.5707150 | 15.52995 | 125257.463 | 94.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1946056 | 5.29549 | 42710.994 | 98.66 | | ^3A1 | 2 | 0.2254709 | 6.13537 | 49485.137 | 98.41 | | ^3A1 | 3 | 0.4704776 | 12.80235 | 103257.895 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2498118 | 6.79773 | 54827.359 | 94.75 | | ^1B1 | 2 | 0.4632691 | 12.60619 | 101675.818 | 89.51 | | ^1B1 | 3 | 0.5515423 | 15.00823 | 121049.550 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1881792 | 5.12062 | 41300.565 | 98.92 | | ^3B1 | 2 | 0.3760515 | 10.23288 | 82533.768 | 97.43 | | ^3B1 | 3 | 0.5097252 | 13.87033 | 111871.742 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2498118 | 6.79773 | 54827.359 | 94.75 | | ^1B2 | 2 | 0.4632691 | 12.60619 | 101675.818 | 89.51 | | ^1B2 | 3 | 0.5515423 | 15.00823 | 121049.550 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1881792 | 5.12062 | 41300.565 | 98.92 | | ^3B2 | 2 | 0.3760515 | 10.23288 | 82533.768 | 97.43 | | ^3B2 | 3 | 0.5097252 | 13.87033 | 111871.742 | 98.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2518906 | 6.85429 | 55283.590 | 93.96 | | ^1A2 | 2 | 0.2639750 | 7.18312 | 57935.809 | 92.75 | | ^1A2 | 3 | 0.8113607 | 22.07825 | 178073.090 | 88.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2254679 | 6.13529 | 49484.492 | 98.41 | | ^3A2 | 2 | 0.2484223 | 6.75991 | 54522.390 | 98.03 | | ^3A2 | 3 | 0.8120332 | 22.09655 | 178220.695 | 96.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7439377172 2 ^1A1 -112.6592955138 3 ^1A1 -112.4371964382 1 ^3A1 -112.8133058257 2 ^3A1 -112.7824405586 3 ^3A1 -112.5374338430 1 ^1B1 -112.7580996056 2 ^1B1 -112.5446423185 3 ^1B1 -112.4563690992 1 ^3B1 -112.8197322128 2 ^3B1 -112.6318599161 3 ^3B1 -112.4981862695 1 ^1B2 -112.7580996056 2 ^1B2 -112.5446423185 3 ^1B2 -112.4563690992 1 ^3B2 -112.8197322128 2 ^3B2 -112.6318599161 3 ^3B2 -112.4981862695 1 ^1A2 -112.7560208619 2 ^1A2 -112.7439364666 3 ^1A2 -112.1965507304 1 ^3A2 -112.7824434996 2 ^3A2 -112.7594891470 3 ^3A2 -112.1958781918 Total SCF energy: -112.6389429573 Total RSTAR energy: -113.0079114359 Total CCSD energy: -112.9760776098 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2279621 | 6.20317 | 50031.908 | 92.84 | | ^1A1 | 2 | 0.3721217 | 10.12595 | 81671.280 | 91.79 | | ^1A1 | 3 | 0.5804203 | 15.79404 | 127387.528 | 83.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1663785 | 4.52739 | 36515.858 | 98.74 | | ^3A1 | 2 | 0.1985949 | 5.40404 | 43586.544 | 98.31 | | ^3A1 | 3 | 0.4644986 | 12.63965 | 101945.660 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2420453 | 6.58639 | 53122.804 | 94.54 | | ^1B1 | 2 | 0.4346456 | 11.82731 | 95393.679 | 66.42 | | ^1B1 | 3 | 0.5237155 | 14.25102 | 114942.270 | 86.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1771829 | 4.82139 | 38887.143 | 98.75 | | ^3B1 | 2 | 0.3671484 | 9.99061 | 80579.749 | 96.00 | | ^3B1 | 3 | 0.4693959 | 12.77291 | 103020.492 | 70.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2420453 | 6.58639 | 53122.804 | 94.54 | | ^1B2 | 2 | 0.4346456 | 11.82731 | 95393.679 | 66.42 | | ^1B2 | 3 | 0.5237155 | 14.25102 | 114942.270 | 86.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1771829 | 4.82139 | 38887.143 | 98.75 | | ^3B2 | 2 | 0.3671484 | 9.99061 | 80579.749 | 96.00 | | ^3B2 | 3 | 0.4693959 | 12.77291 | 103020.492 | 70.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2242868 | 6.10315 | 49225.255 | 92.28 | | ^1A2 | 2 | 0.2279601 | 6.20311 | 50031.454 | 89.30 | | ^1A2 | 3 | 0.5820477 | 15.83832 | 127744.709 | 0.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1985977 | 5.40412 | 43587.153 | 98.31 | | ^3A2 | 2 | 0.2160218 | 5.87825 | 47411.304 | 97.55 | | ^3A2 | 3 | 0.5346657 | 14.54899 | 117345.554 | 0.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7481154630 2 ^1A1 -112.6039558740 3 ^1A1 -112.3956573215 1 ^3A1 -112.8096991194 2 ^3A1 -112.7774827009 3 ^3A1 -112.5115790029 1 ^1B1 -112.7340323046 2 ^1B1 -112.5414320239 3 ^1B1 -112.4523620902 1 ^3B1 -112.7988947482 2 ^3B1 -112.6089292547 3 ^3B1 -112.5066817078 1 ^1B2 -112.7340323046 2 ^1B2 -112.5414320239 3 ^1B2 -112.4523620902 1 ^3B2 -112.7988947482 2 ^3B2 -112.6089292547 3 ^3B2 -112.5066817078 1 ^1A2 -112.7517908437 2 ^1A2 -112.7481175291 3 ^1A2 -112.3940298847 1 ^3A2 -112.7774799284 2 ^3A2 -112.7600558111 3 ^3A2 -112.4414119213 Total SCF energy: -112.6389429573 Total RSTAR energy: -112.9760776098 Total CC3 energy: -113.0034355612 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2363118 | 6.43037 | 51864.436 | 90.99 | | ^1A1 | 2 | 0.3683879 | 10.02434 | 80851.791 | 85.65 | | ^1A1 | 3 | 0.5039159 | 13.71225 | 110596.764 | 1.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1800416 | 4.89918 | 39514.559 | 98.32 | | ^3A1 | 2 | 0.2101602 | 5.71875 | 46124.833 | 97.69 | | ^3A1 | 3 | 0.4548054 | 12.37589 | 99818.251 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2420912 | 6.58764 | 53132.881 | 92.90 | | ^1B1 | 2 | 0.4020106 | 10.93926 | 88231.118 | 45.54 | | ^1B1 | 3 | 0.5041914 | 13.71975 | 110657.215 | 32.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1766371 | 4.80654 | 38767.371 | 98.28 | | ^3B1 | 2 | 0.3559296 | 9.68534 | 78117.508 | 88.52 | | ^3B1 | 3 | 0.4127319 | 11.23101 | 90584.176 | 33.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2420912 | 6.58764 | 53132.881 | 92.90 | | ^1B2 | 2 | 0.4020106 | 10.93926 | 88231.118 | 45.54 | | ^1B2 | 3 | 0.5041914 | 13.71975 | 110657.215 | 32.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1766371 | 4.80654 | 38767.371 | 98.28 | | ^3B2 | 2 | 0.3559296 | 9.68534 | 78117.508 | 88.52 | | ^3B2 | 3 | 0.4127319 | 11.23101 | 90584.176 | 33.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2328202 | 6.33536 | 51098.122 | 89.46 | | ^1A2 | 2 | 0.2363051 | 6.43019 | 51862.979 | 86.44 | | ^1A2 | 3 | 0.5039164 | 13.71226 | 110596.862 | 0.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2101504 | 5.71848 | 46122.673 | 97.69 | | ^3A2 | 2 | 0.2251566 | 6.12682 | 49416.172 | 96.77 | | ^3A2 | 3 | 0.4536017 | 12.34313 | 99554.074 | 1.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7671238010 2 ^1A1 -112.6350476942 3 ^1A1 -112.4995196214 1 ^3A1 -112.8233939833 2 ^3A1 -112.7932753574 3 ^3A1 -112.5486301412 1 ^1B1 -112.7613443381 2 ^1B1 -112.6014250037 3 ^1B1 -112.4992441875 1 ^3B1 -112.8267984182 2 ^3B1 -112.6475060008 3 ^3B1 -112.5907036850 1 ^1B2 -112.7613443381 2 ^1B2 -112.6014250037 3 ^1B2 -112.4992441875 1 ^3B2 -112.8267984182 2 ^3B2 -112.6475060008 3 ^3B2 -112.5907036850 1 ^1A2 -112.7706153841 2 ^1A2 -112.7671304394 3 ^1A2 -112.4995191766 1 ^3A2 -112.7932851998 2 ^3A2 -112.7782789140 3 ^3A2 -112.5498338199 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1870.533 248.140 Date and time (Linux) : Wed Oct 9 14:41:10 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 minutes 11 seconds Total wall time used in DALTON: 4 minutes 8 seconds Date and time (Linux) : Wed Oct 9 14:41:10 2019 Host name : nazare077.cluster