************************************************************************ *************** 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) : Thu Jan 16 09:51:08 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 17 : 0.00000000 0.00000000 0.08123853 Isotope 1 1 : 0.00000000 0.00000000 -2.81876147 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.8187614682 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.306979 0.000000 1.000000 0.000000 IC 2.306979 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 219065.24 MHz ( 7.307230 cm-1) @ Nuclear repulsion energy : 5.862068965517 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -1.43770643 -3.65428500 -12.18938271 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.27 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.12 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: 9 3 3 1 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 -104.884279 -10.684840 -8.072463 -2.436535 -0.681612 -0.307602 -0.222224 -0.165948 -0.020646 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:51:09 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 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 -460.008721133 1.23D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003964 @ MULPOP H 0.10; Cl -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.072004042 2.46D-01 -6.33D-02 5 2 2 0 Virial theorem: -V/T = 1.999901 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.076424531 6.99D-02 -4.42D-03 5 2 2 0 Virial theorem: -V/T = 2.000965 @ MULPOP H 0.16; Cl -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.076937303 1.97D-02 -5.13D-04 5 2 2 0 Virial theorem: -V/T = 2.000650 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.077016811 4.96D-03 -7.95D-05 5 2 2 0 Virial theorem: -V/T = 2.000683 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.077021760 1.33D-03 -4.95D-06 5 2 2 0 Virial theorem: -V/T = 2.000685 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.077022005 1.78D-04 -2.44D-07 5 2 2 0 Virial theorem: -V/T = 2.000688 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.077022010 3.73D-05 -5.42D-09 5 2 2 0 Virial theorem: -V/T = 2.000688 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.077022010 4.24D-06 -2.00D-10 5 2 2 0 Virial theorem: -V/T = 2.000688 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.077022010 6.54D-07 -1.76D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.077022010187 6.54D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85967073 -10.57875705 -8.04537795 -1.07980156 -0.56935850 0.06516003 0.30727756 0.37246372 0.50958960 0.66356799 0.82258507 1.36219436 1.46670552 1.77563972 1.94910189 2.23796919 2.24047147 2.37087691 2.93092091 3.44912155 4.12686760 4.46666333 4.69948980 4.89573614 5.82240773 2 B1 -8.04369089 -0.46979251 0.43460490 0.56658147 0.98546029 1.73324075 2.23727469 2.41323145 2.44080773 3.82216887 4.05733181 4.36052171 3 B2 -8.04369089 -0.46979251 0.43460490 0.56658147 0.98546029 1.73324075 2.23727469 2.41323145 2.44080773 3.82216887 4.05733181 4.36052171 4 A2 0.66356799 2.23796919 2.37087691 3.44912155 E(LUMO) : 0.06516003 au (symmetry 1) - E(HOMO) : -0.46979251 au (symmetry 3) ------------------------------------------ gap : 0.53495254 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.077022010187 @ Nuclear repulsion: 5.862068965517 @ Electronic energy: -465.939090975705 @ Final gradient norm: 0.000000653605 Date and time (Linux) : Thu Jan 16 09:51:09 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 0.0003 0.0008 -0.2162 -0.5807 -0.5851 0.0481 2 H :s 0.0000 0.0002 -0.0007 0.0398 0.0108 0.2166 -1.7008 3 H :s 0.0000 0.0003 -0.0002 0.0663 0.1024 -1.1184 1.4062 4 H :pz 0.0000 0.0001 0.0002 -0.0065 -0.0076 0.0145 -0.0078 5 H :pz 0.0000 0.0003 -0.0003 -0.0151 -0.0337 0.0010 0.0436 6 H :dxx -0.0000 -0.0000 0.0000 -0.0002 0.0016 -0.0113 0.0705 7 H :dyy -0.0000 -0.0000 0.0000 -0.0002 0.0016 -0.0113 0.0705 8 H :dzz 0.0000 0.0001 -0.0000 -0.0025 -0.0018 -0.0124 0.0717 9 Cl :s -1.0000 -0.0007 -0.0002 0.0013 -0.0014 -0.0109 0.0018 10 Cl :s 0.0001 0.9947 -0.0042 0.0132 -0.0033 -0.0635 0.0289 11 Cl :s 0.0004 -0.0118 0.0021 -0.9302 0.2077 0.1179 0.0648 12 Cl :s -0.0000 0.0047 0.0011 -0.0041 -0.0032 -0.0859 -0.2044 13 Cl :s -0.0002 -0.0024 -0.0007 0.0014 0.1252 1.0219 0.4950 14 Cl :pz 0.0000 -0.0043 -1.0064 -0.0027 -0.0141 0.1364 0.1047 15 Cl :pz -0.0001 -0.0019 -0.0245 0.0353 0.7111 -0.0530 0.1724 16 Cl :pz -0.0000 0.0000 0.0086 -0.0019 0.0067 -0.1980 -0.1560 17 Cl :pz 0.0000 0.0012 0.0112 -0.0082 -0.0415 -0.7651 -0.3366 18 Cl :dxx -0.0001 0.0012 -0.0005 -0.0008 0.0077 -0.0004 -0.0129 19 Cl :dyy -0.0001 0.0012 -0.0005 -0.0008 0.0077 -0.0004 -0.0129 20 Cl :dzz -0.0001 0.0017 -0.0001 -0.0065 -0.0185 -0.0293 -0.0746 21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0013 -0.0727 -0.0910 22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0013 -0.0727 -0.0910 23 Cl :dzz -0.0000 0.0017 -0.0000 -0.0066 -0.0312 -0.0983 -0.2476 24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0012 -0.0022 -0.0227 -0.0199 25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0012 -0.0022 -0.0227 -0.0199 26 Cl :fzzz 0.0000 0.0002 0.0018 0.0014 0.0047 -0.0225 -0.0147 Orbital 8 9 10 11 12 13 14 1 H :s -0.0793 -0.3216 -0.0000 -0.3433 1.5636 -0.5421 -4.7361 2 H :s 0.3226 -0.1094 0.0000 1.2580 -0.3173 0.0410 5.1976 3 H :s -0.6136 1.9400 0.0000 -0.2065 0.8155 0.4203 1.5146 4 H :pz 0.0001 -0.0340 -0.0000 0.0223 -0.1249 0.0194 -0.0968 5 H :pz 0.0873 0.2157 0.0000 -0.5384 1.8904 -0.3974 0.4062 6 H :dxx -0.0114 0.0055 -0.0050 -0.0521 0.0727 -0.0214 -0.3028 7 H :dyy -0.0114 0.0055 0.0050 -0.0521 0.0727 -0.0214 -0.3028 8 H :dzz -0.0133 0.0105 -0.0000 -0.0450 0.1095 -0.0532 -0.3777 9 Cl :s -0.0198 0.0506 0.0000 0.0065 0.0015 -0.2168 -0.0077 10 Cl :s -0.0468 0.2978 0.0000 0.0224 -0.0765 -1.8217 -0.0669 11 Cl :s -0.3512 0.7587 0.0000 0.0544 -0.4839 -4.9187 -0.2133 12 Cl :s -1.3360 0.9363 0.0000 0.3538 0.7717 2.5329 0.2708 13 Cl :s 5.8472 -5.4944 -0.0000 -1.4160 -4.0349 -4.3609 -1.1676 14 Cl :pz -0.4962 -1.1321 -0.0000 -0.6730 0.3459 0.3608 -2.4887 15 Cl :pz -2.0212 -4.4837 -0.0000 -2.4118 1.5645 0.9722 -7.8419 16 Cl :pz 0.6958 1.5747 0.0000 0.9557 -0.4280 -0.5944 3.8994 17 Cl :pz 1.2601 3.7764 0.0000 1.5802 0.5996 -0.4334 3.9260 18 Cl :dxx -0.2146 0.1190 -0.0820 0.1100 0.1465 0.4782 0.0742 19 Cl :dyy -0.2146 0.1190 0.0820 0.1100 0.1465 0.4782 0.0742 20 Cl :dzz -0.2119 0.1569 0.0000 -0.0616 0.1030 0.4394 -0.0706 21 Cl :dxx -0.9766 0.7414 -0.4464 0.4812 0.8587 1.7574 0.2096 22 Cl :dyy -0.9766 0.7414 0.4464 0.4812 0.8587 1.7574 0.2096 23 Cl :dzz -1.0153 0.7241 0.0000 -0.1209 -0.1770 2.0024 0.1256 24 Cl :fxxz 0.0770 0.1638 0.0029 0.1140 -0.0193 -0.0917 0.4046 25 Cl :fyyz 0.0770 0.1638 -0.0029 0.1140 -0.0193 -0.0917 0.4046 26 Cl :fzzz 0.0808 0.1744 0.0000 0.0885 -0.0108 -0.0852 0.5284 Orbital 15 1 H :s 4.7628 2 H :s -6.6675 3 H :s -0.9797 4 H :pz 0.0444 5 H :pz -1.6084 6 H :dxx 0.3226 7 H :dyy 0.3226 8 H :dzz 0.3099 9 Cl :s -0.0292 10 Cl :s -0.2542 11 Cl :s -0.7036 12 Cl :s 0.5936 13 Cl :s -0.9390 14 Cl :pz -4.0534 15 Cl :pz -13.2689 16 Cl :pz 6.0862 17 Cl :pz 5.1626 18 Cl :dxx 0.0442 19 Cl :dyy 0.0442 20 Cl :dzz 0.1611 21 Cl :dxx 0.3357 22 Cl :dyy 0.3357 23 Cl :dzz 1.1414 24 Cl :fxxz 0.6385 25 Cl :fyyz 0.6385 26 Cl :fzzz 0.6687 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0028 0.0011 0.0407 -0.0883 0.0181 0.0381 2 H :px -0.0000 -0.0204 -0.0479 -0.5090 1.0799 -0.0630 0.0882 3 H :dxz -0.0000 -0.0029 -0.0014 0.0007 -0.0114 -0.0009 0.1253 4 Cl :px -1.0057 0.0098 1.2877 -0.1262 0.1074 3.8668 -0.0532 5 Cl :px -0.0173 -0.9406 5.0649 -0.4324 0.3366 12.2091 -0.1970 6 Cl :px 0.0084 -0.0147 -1.8044 0.1770 -0.1494 -5.9713 0.0789 7 Cl :px 0.0083 -0.0431 -3.3762 0.4405 -0.5129 -5.3808 0.0566 8 Cl :dxz 0.0005 0.0028 0.0041 0.1398 0.1333 0.0039 -1.0859 9 Cl :dxz -0.0003 0.0093 0.0327 0.6327 0.7144 -0.0224 0.8389 10 Cl :fxxx 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590 11 Cl :fxyy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590 12 Cl :fxzz 0.0012 -0.0054 -0.1995 0.0164 0.0034 -0.7139 0.2910 Orbital 8 9 10 11 12 1 H :px 0.0000 0.0778 1.0655 -0.7246 0.1024 2 H :px 0.0000 -0.3873 -0.4922 0.7692 -0.0804 3 H :dxz 0.0000 0.2320 0.5287 0.9281 -0.1149 4 Cl :px 0.0000 -0.1062 -0.3795 -0.6957 -2.9247 5 Cl :px 0.0000 -0.3971 -1.2753 -2.6357 -12.1368 6 Cl :px -0.0000 0.1479 0.5794 0.9723 3.6787 7 Cl :px -0.0000 0.2882 0.6240 0.9274 4.9173 8 Cl :dxz -0.0000 0.6223 -0.0367 -0.1312 0.0086 9 Cl :dxz 0.0000 -0.5315 0.1125 0.4806 -0.0463 10 Cl :fxxx -0.2041 -0.1050 0.1200 0.2611 1.0454 11 Cl :fxyy 0.6124 -0.1050 0.1200 0.2611 1.0454 12 Cl :fxzz -0.0000 0.5329 -0.1290 -0.1166 1.0802 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0028 0.0011 0.0407 -0.0883 0.0181 0.0381 2 H :py -0.0000 -0.0204 -0.0479 -0.5090 1.0799 -0.0630 0.0882 3 H :dyz -0.0000 -0.0029 -0.0014 0.0007 -0.0114 -0.0009 0.1253 4 Cl :py -1.0057 0.0098 1.2877 -0.1262 0.1074 3.8668 -0.0532 5 Cl :py -0.0173 -0.9406 5.0649 -0.4324 0.3366 12.2091 -0.1970 6 Cl :py 0.0084 -0.0147 -1.8044 0.1770 -0.1494 -5.9713 0.0789 7 Cl :py 0.0083 -0.0431 -3.3762 0.4405 -0.5129 -5.3808 0.0566 8 Cl :dyz 0.0005 0.0028 0.0041 0.1398 0.1333 0.0039 -1.0859 9 Cl :dyz -0.0003 0.0093 0.0327 0.6327 0.7144 -0.0224 0.8389 10 Cl :fxxy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590 11 Cl :fyyy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590 12 Cl :fyzz 0.0012 -0.0054 -0.1995 0.0164 0.0034 -0.7139 0.2910 Orbital 8 9 10 11 12 1 H :py 0.0000 0.0778 1.0655 -0.7246 0.1024 2 H :py 0.0000 -0.3873 -0.4922 0.7692 -0.0804 3 H :dyz -0.0000 0.2320 0.5287 0.9281 -0.1149 4 Cl :py 0.0000 -0.1062 -0.3795 -0.6957 -2.9247 5 Cl :py 0.0000 -0.3971 -1.2753 -2.6357 -12.1368 6 Cl :py -0.0000 0.1479 0.5794 0.9723 3.6787 7 Cl :py -0.0000 0.2882 0.6240 0.9274 4.9173 8 Cl :dyz 0.0000 0.6223 -0.0367 -0.1312 0.0086 9 Cl :dyz 0.0000 -0.5315 0.1125 0.4806 -0.0463 10 Cl :fxxy 0.6124 -0.1050 0.1200 0.2611 1.0454 11 Cl :fyyy -0.2041 -0.1050 0.1200 0.2611 1.0454 12 Cl :fyzz -0.0000 0.5329 -0.1290 -0.1166 1.0802 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0100 0.0463 -0.1467 0.9940 2 Cl :dxy 0.1639 -1.2321 -0.0566 0.0914 3 Cl :dxy 0.8927 0.8631 0.0569 -0.1350 4 Cl :fxyz -0.0058 -0.0317 0.9770 0.2245 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:51:09 2020 Host name : nazare094.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 : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3257309896329730 Iter. 1: Coupled cluster CC2 energy : -460.3257098531651650 Iter. 2: Coupled cluster CC2 energy : -460.3268127175150539 Iter. 3: Coupled cluster CC2 energy : -460.3269116977587601 Iter. 4: Coupled cluster CC2 energy : -460.3268911645813546 Iter. 5: Coupled cluster CC2 energy : -460.3268899898935729 Iter. 6: Coupled cluster CC2 energy : -460.3268912563437993 Iter. 7: Coupled cluster CC2 energy : -460.3268911936320364 Iter. 8: Coupled cluster CC2 energy : -460.3268911677012625 Iter. 9: Coupled cluster CC2 energy : -460.3268911739531291 CC2 energy converged to within 0.10D-07 is -460.326891173953 Final 2-norm of the CC vector function: 2.30159124D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0770220102 Total MP2 energy: -460.3257309896 Total CC2 energy: -460.3268911740 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3958977205 10.7729249808 2 0.6009061195 16.3514872912 3 0.6071993364 16.5227344359 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.930993453436542 @@ 1 2 -459.725985054477178 @@ 1 3 -459.719691837511448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0897 % Double Excitation Contribution : 2.9103 % ||T1||/||T2|| : 5.7758 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 | 85 | | 0.958297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.034856 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.056067 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.040251 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.038956 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.038108 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.038108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.034119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5680 % Double Excitation Contribution : 2.4320 % ||T1||/||T2|| : 6.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688473 | | 3 3 | 1 2 | 136 | | -0.688463 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.031502 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.031509 | | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041194 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8267 % Double Excitation Contribution : 3.1733 % ||T1||/||T2|| : 5.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.869056 | | 1 1 | 3 5 | 87 | | 0.239227 | | 2 2 | 2 2 | 117 | | -0.238236 | | 3 3 | 2 2 | 137 | | -0.238244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.043129 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.056987 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.035968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035628 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2544187113 6.9230853031 2 0.5508427760 14.9891944160 3 0.5554165977 15.1136544363 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.072472462664962 @@ 1 2 -459.776048397991246 @@ 1 3 -459.771474576262847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4853 % Double Excitation Contribution (+/-): 0.1387 % / 0.3760 % ||T1||/||T2|| : 13.9024 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 | 85 | | 0.941213 | | 1 1 | 2 5 | 86 | | 0.264547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015869 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.017558 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016176 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3862 % Double Excitation Contribution (+/-): 0.2149 % / 0.3989 % ||T1||/||T2|| : 12.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.214096 | | 2 2 | 1 2 | 116 | | 0.651013 | | 3 3 | 1 2 | 136 | | 0.651000 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018869 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018865 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.1988 % / 0.4775 % ||T1||/||T2|| : 12.1186 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 | 85 | | -0.232706 | | 1 1 | 2 5 | 86 | | 0.886004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.019417 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.016501 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.017503 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.017503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016448 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2211602457 6.0180764167 2 0.4789115432 13.0318460060 3 0.5506090687 14.9828349186 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.105730928290598 @@ 2 2 -459.847979630703378 @@ 2 3 -459.776282105227267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9856 % Double Excitation Contribution : 4.0144 % ||T1||/||T2|| : 4.8898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.956256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.045441 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.103080 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.042632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8772 % Double Excitation Contribution : 4.1228 % ||T1||/||T2|| : 4.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.941420 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.094686 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071273 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.051424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8454 % Double Excitation Contribution : 3.1546 % ||T1||/||T2|| : 5.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.964336 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.036329 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067804 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048439 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.036789 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.036789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035522 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1995594046 5.4302876307 2 0.4605468254 12.5321166120 3 0.5337990122 14.5254100123 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.127331769375587 @@ 2 2 -459.866344348576604 @@ 2 3 -459.793092161737434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9810 % Double Excitation Contribution (+/-): 0.2110 % / 0.8079 % ||T1||/||T2|| : 9.8559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025495 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.043005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7802 % Double Excitation Contribution (+/-): 0.3670 % / 0.8528 % ||T1||/||T2|| : 8.9990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.924057 | | 1 2 | 3 2 | 74 | | 0.271386 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.038901 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.043460 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.025411 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.024525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0075 % Double Excitation Contribution (+/-): 0.2828 % / 0.7097 % ||T1||/||T2|| : 9.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.248913 | | 1 2 | 3 2 | 74 | | 0.952483 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.021497 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.022557 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025758 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019925 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2211602457 6.0180764167 2 0.4789115432 13.0318460060 3 0.5506090687 14.9828349186 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.105730928290598 @@ 3 2 -459.847979630703378 @@ 3 3 -459.776282105227267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9856 % Double Excitation Contribution : 4.0144 % ||T1||/||T2|| : 4.8898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.956256 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.103080 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.042632 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.045441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8772 % Double Excitation Contribution : 4.1228 % ||T1||/||T2|| : 4.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.941420 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.051424 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071273 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.094686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8454 % Double Excitation Contribution : 3.1546 % ||T1||/||T2|| : 5.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.964336 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.036789 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.036329 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.036789 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048439 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035522 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1995594046 5.4302876307 2 0.4605468254 12.5321166120 3 0.5337990122 14.5254100123 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.127331769375587 @@ 3 2 -459.866344348576604 @@ 3 3 -459.793092161737434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9810 % Double Excitation Contribution (+/-): 0.2110 % / 0.8079 % ||T1||/||T2|| : 9.8559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962067 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.043005 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7802 % Double Excitation Contribution (+/-): 0.3670 % / 0.8528 % ||T1||/||T2|| : 8.9990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.924057 | | 1 3 | 3 2 | 82 | | 0.271386 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.024525 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.025411 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.038901 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.043460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0075 % Double Excitation Contribution (+/-): 0.2828 % / 0.7097 % ||T1||/||T2|| : 9.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.248913 | | 1 3 | 3 2 | 82 | | 0.952483 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.021497 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.022557 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023641 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019925 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6009060054 16.3514841876 2 0.6026718748 16.3995359379 3 0.6497697449 17.6811341768 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.725985168532702 @@ 4 2 -459.724219299146966 @@ 4 3 -459.677121429042984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1635 % Double Excitation Contribution : 2.8365 % ||T1||/||T2|| : 5.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687046 | | 3 2 | 1 2 | 31 | | 0.687031 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044357 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037851 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044357 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2822 % Double Excitation Contribution : 2.7178 % ||T1||/||T2|| : 5.9828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.681036 | | 3 2 | 1 2 | 31 | | 0.681050 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035560 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035560 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035559 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.032971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3429 % Double Excitation Contribution : 2.6571 % ||T1||/||T2|| : 6.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.678747 | | 3 2 | 2 2 | 32 | | -0.678770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009607 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.007483 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009607 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011078 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.007483 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011077 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.008925 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.011690 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.031345 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.013683 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.006596 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031345 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006596 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.013517 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.013516 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009874 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031344 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006596 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.013517 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.008925 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009874 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.011689 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.031343 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.013682 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.006596 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.013516 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.021629 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.008611 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.006523 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.021628 | | 1 1 3 2 | 19 9 1 2 | 77 80 | 7977 | -0.006549 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.021627 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.008611 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.008611 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.021628 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.008611 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.006523 | | 1 1 3 2 | 14 14 1 2 | 72 85 | 8472 | 0.006549 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.006523 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.006523 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.017310 | | 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | -0.008166 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.017310 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.009063 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.024826 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.014329 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010114 | | 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | -0.007216 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.010942 | | 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | -0.009653 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.007685 | | 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | 0.007402 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.009550 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.007761 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009750 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.015546 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011310 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.007627 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.007761 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.010713 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.011305 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.007166 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.008587 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.010942 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.006809 | | 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | -0.007494 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.017310 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.007761 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.007590 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009750 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008496 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.007231 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023439 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010114 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008035 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.010942 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.007026 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.028361 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015162 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.010730 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.010942 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.007591 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009751 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008495 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.007230 | | 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | 0.008166 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.017309 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.009062 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.024823 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009751 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.015545 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011310 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.007627 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.007761 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.014328 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010114 | | 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | 0.007215 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.010942 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.028360 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015161 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.010730 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.010942 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.009550 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023438 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010114 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008035 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.010942 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.007025 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.010713 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.011304 | | 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | -0.007402 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.007165 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.008587 | | 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | 0.009653 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.007684 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.010942 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.006809 | | 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | 0.007494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.006520 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5802068063 15.7882303266 2 0.6046637961 16.4537388734 3 0.6225982709 16.9417607590 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.746684367683940 @@ 4 2 -459.722227377859099 @@ 4 3 -459.704292903012288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2360 % Double Excitation Contribution (+/-): 0.2065 % / 0.5576 % ||T1||/||T2|| : 11.3967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683832 | | 3 2 | 1 2 | 31 | | 0.683831 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009630 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.003871 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005440 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.003871 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005441 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009630 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004564 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.005123 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.011031 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.006179 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007843 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.014060 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.004298 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.003504 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.003578 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006826 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007843 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.014060 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.003504 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.004298 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004564 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.003578 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.005123 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006825 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.011031 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.006179 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006524 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.003704 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.009869 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006524 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.003676 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.004422 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.003704 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006402 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012829 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.009869 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005452 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.003677 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.004263 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.004263 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.006630 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003841 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004889 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.007512 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.003976 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006535 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005767 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | -0.004683 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.004202 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.006290 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.008133 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016596 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005436 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.003994 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006208 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005275 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004903 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | 0.004863 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | -0.003516 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012059 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.015294 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008023 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008028 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006492 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.008979 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013417 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008621 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005209 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.004991 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005900 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008000 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005067 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005471 | | 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003781 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | 0.004863 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | -0.003516 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012060 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.015295 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008023 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008028 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006492 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.008979 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016596 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005436 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.003994 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.006630 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.007512 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.003976 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006535 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005767 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | -0.004683 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.004202 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.006291 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.008133 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013417 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005209 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.004990 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006208 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005275 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005900 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008000 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005067 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005471 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008621 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004889 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004903 | | 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003781 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.003496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1138 % Double Excitation Contribution (+/-): 0.2144 % / 0.6718 % ||T1||/||T2|| : 10.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689429 | | 3 2 | 1 2 | 31 | | -0.689428 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021338 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2899 % Double Excitation Contribution (+/-): 0.1899 % / 0.5202 % ||T1||/||T2|| : 11.8246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.678042 | | 3 2 | 2 2 | 32 | | 0.678059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004675 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003809 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004675 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005484 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003808 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005483 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.003975 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | 0.003969 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.003412 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008782 | | 1 2 3 1 | 19 2 1 4 | 77 32 | (-) 3177 | 0.003467 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.006050 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014629 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.007652 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.003720 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006192 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | 0.004918 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.006049 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014628 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006192 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.003977 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | -0.003970 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.007650 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | -0.004918 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.003412 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008781 | | 3 1 1 2 | 2 14 4 2 | 32 85 | (-) 8432 | -0.003466 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.003719 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.005227 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004400 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004239 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.010949 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.005226 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004402 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.009896 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.010950 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.004122 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004401 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004238 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.003667 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003839 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004400 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003927 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006681 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008586 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | 0.004460 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | -0.014920 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.011424 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.006816 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004446 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004134 | | 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003491 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005463 | | 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003502 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003641 | | 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | 0.003751 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003567 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004480 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007606 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.007267 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.005808 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.005315 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.003736 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | -0.003863 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005218 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004368 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.003432 | | 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003564 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003395 | | 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | -0.003631 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003734 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.004117 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005928 | | 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | -0.003458 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004066 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003506 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.011666 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003910 | | 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | -0.003437 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.003973 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.008394 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.013045 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004731 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006980 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | -0.004962 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003736 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004481 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004066 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003506 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003927 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006680 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008585 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | 0.004460 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | -0.014918 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.011423 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.004118 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007606 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.007267 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.005809 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.005315 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.003736 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | 0.003863 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005928 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.006817 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004447 | | 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003491 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005463 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.008393 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.013045 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004731 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006979 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | -0.004961 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003567 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.011667 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003910 | | 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | -0.003437 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.003973 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | 0.003458 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005218 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004134 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004368 | | 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | 0.003751 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.003432 | | 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003564 | | 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003502 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003641 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003395 | | 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | -0.003631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003371 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3268911739531291 Iter. 1: Coupled cluster CCSD energy : -460.3398419822317464 Iter. 2: Coupled cluster CCSD energy : -460.3452181406757973 Iter. 3: Coupled cluster CCSD energy : -460.3451191114563130 Iter. 4: Coupled cluster CCSD energy : -460.3451493047116401 Iter. 5: Coupled cluster CCSD energy : -460.3451580937392578 Iter. 6: Coupled cluster CCSD energy : -460.3451583357210097 Iter. 7: Coupled cluster CCSD energy : -460.3451583729851109 Iter. 8: Coupled cluster CCSD energy : -460.3451585282870724 Iter. 9: Coupled cluster CCSD energy : -460.3451584694814187 Iter. 10: Coupled cluster CCSD energy : -460.3451584571001831 Iter. 11: Coupled cluster CCSD energy : -460.3451584540192698 CCSD energy converged to within 0.10D-07 is -460.345158454019 Final 2-norm of the CC vector function: 2.62340685D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0770220102 Total RSTAR energy: -460.3268911740 Total CCSD energy: -460.3451584540 +--------------------------------------------+ ! 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: 22660 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 0.3936071583 10.7105956109 2 0.5953614788 16.2006099431 3 0.6015844318 16.3699451092 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.951551295769264 @@ 1 2 -459.749796975231334 @@ 1 3 -459.743574022191865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2967 % Double Excitation Contribution : 4.7033 % ||T1||/||T2|| : 4.5013 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 | 85 | | 0.945732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.093041 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.049456 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.043608 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.045190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2316 % Double Excitation Contribution : 3.7684 % ||T1||/||T2|| : 5.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.683637 | | 3 3 | 1 2 | 136 | | -0.683637 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.049523 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.049523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8489 % Double Excitation Contribution : 6.1511 % ||T1||/||T2|| : 3.9061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.851342 | | 1 1 | 3 5 | 87 | | 0.240060 | | 2 2 | 2 2 | 117 | | -0.245036 | | 3 3 | 2 2 | 137 | | -0.245036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.053406 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.115445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.193751 Printed all double excitations greater than 0.049603 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.2531467239 6.8884727666 2 0.5481916028 14.9170523250 3 0.5534756689 15.0608390772 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.092011730079037 @@ 1 2 -459.796966851199841 @@ 1 3 -459.791682785122418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2913 % Double Excitation Contribution (+/-): 0.1431 % / 0.5656 % ||T1||/||T2|| : 11.8367 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 | 85 | | 0.939639 | | 1 1 | 2 5 | 86 | | 0.266523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018455 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.021843 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018606 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1594 % Double Excitation Contribution (+/-): 0.2346 % / 0.6060 % ||T1||/||T2|| : 10.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.203326 | | 2 2 | 1 2 | 116 | | 0.650315 | | 3 3 | 1 2 | 136 | | 0.650313 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.024002 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.024002 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.025324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0389 % Double Excitation Contribution (+/-): 0.1992 % / 0.7619 % ||T1||/||T2|| : 10.1513 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 | 85 | | -0.234124 | | 1 1 | 2 5 | 86 | | 0.874107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.025025 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.020149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019607 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.2148835151 5.8472778896 2 0.4764064016 12.9636776352 3 0.5465410948 14.8721397163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.130274938925936 @@ 2 2 -459.868752052375385 @@ 2 3 -459.798617359251296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8632 % Double Excitation Contribution : 7.1368 % ||T1||/||T2|| : 3.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.937507 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.058813 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.159833 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.065196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.053430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3493 % Double Excitation Contribution : 5.6507 % ||T1||/||T2|| : 4.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.923841 | | 1 2 | 3 2 | 74 | | 0.205963 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.113178 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.050736 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.194267 Printed all double excitations greater than 0.047543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5566 % Double Excitation Contribution : 4.4434 % ||T1||/||T2|| : 4.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.951871 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.054032 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079393 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051167 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.042549 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.042549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195506 Printed all double excitations greater than 0.042159 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1958830817 5.3302497958 2 0.4586636898 12.4808738868 3 0.5307721572 14.4430450980 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.149275372338707 @@ 2 2 -459.886494764200620 @@ 2 3 -459.814386296800933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3832 % Double Excitation Contribution (+/-): 0.1683 % / 1.4485 % ||T1||/||T2|| : 7.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.956787 | | 1 2 | 2 2 | 73 | | 0.206851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027627 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.068287 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5117 % Double Excitation Contribution (+/-): 0.2986 % / 1.1897 % ||T1||/||T2|| : 8.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.911093 | | 1 2 | 3 2 | 74 | | 0.299665 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.033180 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.055771 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.025319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6990 % Double Excitation Contribution (+/-): 0.2378 % / 1.0633 % ||T1||/||T2|| : 8.7099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.274841 | | 1 2 | 3 2 | 74 | | 0.941801 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.038106 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029835 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022813 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.2148835151 5.8472778896 2 0.4764064016 12.9636776352 3 0.5465410948 14.8721397163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.130274938925936 @@ 3 2 -459.868752052375385 @@ 3 3 -459.798617359251296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8632 % Double Excitation Contribution : 7.1368 % ||T1||/||T2|| : 3.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.937507 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.058813 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.159833 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.065196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.053430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3493 % Double Excitation Contribution : 5.6507 % ||T1||/||T2|| : 4.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.923841 | | 1 3 | 3 2 | 82 | | 0.205963 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074206 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.113178 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.050736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.194267 Printed all double excitations greater than 0.047543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5566 % Double Excitation Contribution : 4.4434 % ||T1||/||T2|| : 4.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.951871 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.042549 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.054032 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.042549 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051167 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195506 Printed all double excitations greater than 0.042159 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1958830817 5.3302497958 2 0.4586636898 12.4808738868 3 0.5307721572 14.4430450980 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.149275372338707 @@ 3 2 -459.886494764200620 @@ 3 3 -459.814386296800933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3832 % Double Excitation Contribution (+/-): 0.1683 % / 1.4485 % ||T1||/||T2|| : 7.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.956787 | | 1 3 | 2 2 | 81 | | 0.206851 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.068287 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.031630 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5117 % Double Excitation Contribution (+/-): 0.2986 % / 1.1897 % ||T1||/||T2|| : 8.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.911093 | | 1 3 | 3 2 | 82 | | 0.299665 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.025319 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.033180 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.055771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6990 % Double Excitation Contribution (+/-): 0.2378 % / 1.0633 % ||T1||/||T2|| : 8.7099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.274841 | | 1 3 | 3 2 | 82 | | 0.941801 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.038106 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026082 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022813 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.5953614989 16.2006104892 2 0.5966255649 16.2350074765 3 0.6422583139 17.4767377422 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.749796955162481 @@ 4 2 -459.748532889099067 @@ 4 3 -459.702900140097256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6368 % Double Excitation Contribution : 4.3632 % ||T1||/||T2|| : 4.6818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.681521 | | 3 2 | 1 2 | 31 | | 0.681521 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.055102 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043639 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.055102 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8246 % Double Excitation Contribution : 4.1754 % ||T1||/||T2|| : 4.7906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.675320 | | 3 2 | 1 2 | 31 | | 0.675320 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.040985 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.040985 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.040985 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.040985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6027 % Double Excitation Contribution : 4.3973 % ||T1||/||T2|| : 4.6627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.671340 | | 3 2 | 2 2 | 32 | | -0.671356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.010475 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.008564 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.010475 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010894 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.008564 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010893 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009118 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009118 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.012149 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.014171 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.039393 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.018566 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009431 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.039392 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009431 | | 1 2 3 1 | 18 3 1 4 | 76 33 | 3276 | -0.008531 | | 1 2 3 1 | 18 3 2 4 | 97 33 | 3297 | 0.008531 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.016559 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.016559 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.016057 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.039392 | | 3 1 1 2 | 3 5 4 1 | 33 55 | 5433 | -0.008531 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009431 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.016559 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.012148 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.016057 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.014171 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.039392 | | 3 1 1 2 | 3 13 4 2 | 33 84 | 8333 | -0.008531 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.018566 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009431 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.016558 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.040279 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012047 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014869 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008688 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.040278 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.040278 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012047 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012046 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014869 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014869 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.040279 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012047 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014869 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.008688 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.008688 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008688 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.026822 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.026822 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.014093 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.021891 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013964 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.009577 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.015668 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010713 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.010650 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012315 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010636 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.015351 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011238 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009466 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.010650 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.009058 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.010683 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009639 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.015668 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.026822 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.010650 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009673 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012315 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.013366 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.011071 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.030845 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.009577 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.009599 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.015668 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010305 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.031455 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015860 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.011891 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.015668 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009673 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012314 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010636 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.013366 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.011071 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.026822 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.014092 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.021890 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012314 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.015350 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011238 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009465 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.010650 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013964 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.009577 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.015668 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.031454 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015860 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.011891 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.015668 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010712 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.030844 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.009577 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.009599 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.015668 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010304 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.009058 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.010683 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009639 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.015668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.008388 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5762778816 15.6813188483 2 0.5980125002 16.2727479043 3 0.6175933032 16.8055686575 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.768880572406033 @@ 4 2 -459.747145953856830 @@ 4 3 -459.727565150869054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9591 % Double Excitation Contribution (+/-): 0.1902 % / 0.8507 % ||T1||/||T2|| : 9.7503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.682512 | | 3 2 | 1 2 | 31 | | 0.682512 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011245 | | 3 2 1 1 | 3 1 5 4 | 43 31 | (-) 3043 | -0.004364 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.005872 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005328 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.005872 | | 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004384 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005328 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011245 | | 3 2 1 1 | 1 3 4 5 | 31 43 | (-) 4231 | 0.004364 | | 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004384 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.005917 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.006797 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012143 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007518 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007393 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017090 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005747 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004662 | | 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005038 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.004521 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.005097 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.008357 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007393 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017090 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004662 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.004521 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005747 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.005917 | | 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005038 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.005097 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.006797 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.008357 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012143 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007518 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006929 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.006256 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.013539 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006929 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.005016 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.004685 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.006256 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006879 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012838 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.013539 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005903 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.005016 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006022 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006022 | | 4 1 1 1 | 3 12 2 4 | 7 75 | (-) 14447 | -0.004162 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.009975 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004397 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.009972 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.005997 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006345 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | -0.004082 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005108 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005399 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012150 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.019246 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006156 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005512 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006506 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004937 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005312 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | 0.004526 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.011730 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.019912 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008165 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008917 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006314 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011190 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.014841 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007484 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005236 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006829 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004494 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005147 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008610 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004480 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005711 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | 0.004526 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.011730 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.019912 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008165 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008917 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006314 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011190 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.019246 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006156 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005512 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004494 | | 3 2 2 2 | 7 8 1 2 | 27 123 | (-) 17347 | 0.004162 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.009975 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.009972 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.005997 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006345 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | -0.004082 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005108 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005399 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012150 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.014841 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005236 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006829 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006506 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004937 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005147 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008610 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004480 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005711 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007484 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004397 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.004081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6819 % Double Excitation Contribution (+/-): 0.1986 % / 1.1195 % ||T1||/||T2|| : 8.6525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688962 | | 3 2 | 1 2 | 31 | | -0.688962 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026320 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9253 % Double Excitation Contribution (+/-): 0.1559 % / 0.9188 % ||T1||/||T2|| : 9.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.676629 | | 3 2 | 2 2 | 32 | | 0.676629 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.022406 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.022406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3451584540192698 Iter. 1: Coupled cluster CC3 energy : -460.3540084834181130 Iter. 2: Coupled cluster CC3 energy : -460.3543953869995562 Iter. 3: Coupled cluster CC3 energy : -460.3546027620948280 Iter. 4: Coupled cluster CC3 energy : -460.3546172394379141 Iter. 5: Coupled cluster CC3 energy : -460.3546119875518912 Iter. 6: Coupled cluster CC3 energy : -460.3546118142784280 Iter. 7: Coupled cluster CC3 energy : -460.3546118763993604 Iter. 8: Coupled cluster CC3 energy : -460.3546117444367383 Iter. 9: Coupled cluster CC3 energy : -460.3546117407006477 CC3 energy converged to within 0.10D-07 is -460.354611740701 Final 2-norm of the CC vector function: 5.60783389D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0770220102 Total RSTAR energy: -460.3451584540 Total CC3 energy: -460.3546117407 +--------------------------------------------+ ! 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: 22660 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= 0.601584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3897492635 10.6056169536 2 0.5921692369 16.1137446214 3 0.5923711512 16.1192389906 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.964862477237943 @@ 1 2 -459.762442503843602 @@ 1 3 -459.762240589487703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3510 % Double Excitation Contribution : 5.6490 % ||T1||/||T2|| : 4.0869 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 | 85 | | 0.942107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.109686 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.053470 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.194269 Printed all double excitations greater than 0.047535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1013 % Double Excitation Contribution : 34.8987 % ||T1||/||T2|| : 1.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.416476 | | 1 1 | 2 5 | 86 | | 0.570788 | | 2 2 | 2 2 | 117 | | -0.217393 | | 3 3 | 2 2 | 137 | | -0.217393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.201993 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.214188 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.244686 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.244686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8945 Printed all single excitations greater than 0.161371 Printed all double excitations greater than 0.118150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7547 % Double Excitation Contribution : 9.2453 % ||T1||/||T2|| : 3.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.667795 | | 3 3 | 1 2 | 136 | | -0.667795 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.130515 | | 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.064843 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.130515 | | 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | -0.064843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060812 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= 0.592371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389768 10.606118 2 0.592312 16.117626 3 0.592418 16.120509 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.762193925277188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3524 % Double Excitation Contribution : 5.6476 % ||T1||/||T2|| : 4.0874 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 | 85 | | 0.942115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.109662 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.053471 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.194270 Printed all double excitations greater than 0.047529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5061 % Double Excitation Contribution : 34.4939 % ||T1||/||T2|| : 1.3781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.414129 | | 1 1 | 2 5 | 86 | | 0.575454 | | 2 2 | 2 2 | 117 | | -0.218375 | | 3 3 | 2 2 | 137 | | -0.218375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.200782 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.213871 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.242565 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.242565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8954 Printed all single excitations greater than 0.161872 Printed all double excitations greater than 0.117463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0432 % Double Excitation Contribution : 8.9568 % ||T1||/||T2|| : 3.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.668751 | | 3 3 | 1 2 | 136 | | -0.668751 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.126423 | | 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.063292 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.126423 | | 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | -0.063292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059856 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= 0.592312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389768 10.606121 2 0.592312 16.117643 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.762299245139843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3524 % Double Excitation Contribution : 5.6476 % ||T1||/||T2|| : 4.0874 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 | 85 | | 0.942115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.109662 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.053471 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.194270 Printed all double excitations greater than 0.047529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5061 % Double Excitation Contribution : 34.4939 % ||T1||/||T2|| : 1.3781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.414129 | | 1 1 | 2 5 | 86 | | 0.575454 | | 2 2 | 2 2 | 117 | | -0.218375 | | 3 3 | 2 2 | 137 | | -0.218375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.200782 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.213871 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.242565 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.242565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8954 Printed all single excitations greater than 0.161872 Printed all double excitations greater than 0.117463 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390257 10.619447 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390257 10.619424 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 -459.964355074952437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4303 % Double Excitation Contribution : 5.5697 % ||T1||/||T2|| : 4.1176 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 | 85 | | 0.942456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.108309 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.053178 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.048969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047200 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.553476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536568876 6.9023550271 2 0.5473044544 14.8929117879 3 0.5523195668 15.0293799385 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.100954853060102 @@ 1 2 -459.807307286323976 @@ 1 3 -459.802292173914338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1860 % Double Excitation Contribution (+/-): 0.1644 % / 0.6496 % ||T1||/||T2|| : 11.0384 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 | 85 | | 0.939676 | | 1 1 | 2 5 | 86 | | 0.265399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020849 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023952 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020280 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9791 % Double Excitation Contribution (+/-): 0.2779 % / 0.7430 % ||T1||/||T2|| : 9.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.235146 | | 2 2 | 1 2 | 116 | | 0.643515 | | 3 3 | 1 2 | 136 | | 0.643514 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029106 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029106 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.027955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.2455 % / 0.9065 % ||T1||/||T2|| : 9.2630 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 | 85 | | -0.228749 | | 1 1 | 2 5 | 86 | | 0.862657 | | 2 2 | 1 2 | 116 | | -0.203893 | | 3 3 | 1 2 | 136 | | -0.203885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028306 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.021559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021467 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= 0.552320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253657 6.902356 2 0.547304 14.892903 3 0.552320 15.029387 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.802291930001218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1860 % Double Excitation Contribution (+/-): 0.1644 % / 0.6496 % ||T1||/||T2|| : 11.0384 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 | 85 | | 0.939677 | | 1 1 | 2 5 | 86 | | 0.265398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020849 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023952 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020280 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9791 % Double Excitation Contribution (+/-): 0.2779 % / 0.7430 % ||T1||/||T2|| : 9.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.235135 | | 2 2 | 1 2 | 116 | | 0.643518 | | 3 3 | 1 2 | 136 | | 0.643516 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029106 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029106 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.027955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.2455 % / 0.9065 % ||T1||/||T2|| : 9.2630 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 | 85 | | -0.228752 | | 1 1 | 2 5 | 86 | | 0.862664 | | 2 2 | 1 2 | 116 | | -0.203871 | | 3 3 | 1 2 | 136 | | -0.203863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028306 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.021559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021467 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= 0.547304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253657 6.902362 2 0.547303 14.892865 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.807308997566963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1860 % Double Excitation Contribution (+/-): 0.1644 % / 0.6496 % ||T1||/||T2|| : 11.0384 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 | 85 | | 0.939676 | | 1 1 | 2 5 | 86 | | 0.265399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020849 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023952 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020280 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9791 % Double Excitation Contribution (+/-): 0.2779 % / 0.7430 % ||T1||/||T2|| : 9.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.235136 | | 2 2 | 1 2 | 116 | | 0.643518 | | 3 3 | 1 2 | 136 | | 0.643516 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029106 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029106 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.027955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020208 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253879 6.908404 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253879 6.908404 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.100732562290716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1966 % Double Excitation Contribution (+/-): 0.1622 % / 0.6412 % ||T1||/||T2|| : 11.1116 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 | 85 | | 0.939691 | | 1 1 | 2 5 | 86 | | 0.265472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020565 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023740 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020133 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017927 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.546541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092694027 5.6945101200 2 0.4732404313 12.8775272009 3 0.5438957666 14.8001566749 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.145342338008561 @@ 2 2 -459.881371309358940 @@ 2 3 -459.810715974109598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9013 % Double Excitation Contribution : 9.0987 % ||T1||/||T2|| : 3.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.926425 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063936 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.192814 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190684 Printed all double excitations greater than 0.060328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7178 % Double Excitation Contribution : 7.2822 % ||T1||/||T2|| : 3.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.915701 | | 1 2 | 3 2 | 74 | | 0.200610 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.142379 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.059506 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084974 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.054631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3065 % Double Excitation Contribution : 5.6935 % ||T1||/||T2|| : 4.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.945823 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.090120 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087112 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047722 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= 0.543896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209276 5.694687 2 0.473240 12.877506 3 0.543897 14.800203 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.810714285561630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9013 % Double Excitation Contribution : 9.0987 % ||T1||/||T2|| : 3.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.926427 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063936 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.192813 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190684 Printed all double excitations greater than 0.060328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7177 % Double Excitation Contribution : 7.2823 % ||T1||/||T2|| : 3.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.915706 | | 1 2 | 3 2 | 74 | | 0.200601 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.142380 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.059507 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084974 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.054631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3065 % Double Excitation Contribution : 5.6935 % ||T1||/||T2|| : 4.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.945828 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.090120 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087112 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047722 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= 0.473240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209476 5.700122 2 0.473322 12.879760 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.881289269339447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9669 % Double Excitation Contribution : 9.0331 % ||T1||/||T2|| : 3.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.926814 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063814 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.191710 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7761 % Double Excitation Contribution : 7.2239 % ||T1||/||T2|| : 3.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.916047 | | 1 2 | 3 2 | 74 | | 0.200638 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.141287 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.059259 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084573 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.054314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192641 Printed all double excitations greater than 0.053754 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210161 5.718783 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210160 5.718744 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.144451748956101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1687 % Double Excitation Contribution : 8.8313 % ||T1||/||T2|| : 3.2130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928002 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063411 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.188299 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.073856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059435 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.530772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1921256444 5.2280047264 2 0.4564275161 12.4200245058 3 0.5279608807 14.3665463715 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.162486096297584 @@ 2 2 -459.898184224557212 @@ 2 3 -459.826650860038342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9506 % Double Excitation Contribution (+/-): 0.2023 % / 1.8471 % ||T1||/||T2|| : 6.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.953912 | | 1 2 | 2 2 | 73 | | 0.209502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031316 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.083035 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.036338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0027 % Double Excitation Contribution (+/-): 0.4358 % / 1.5616 % ||T1||/||T2|| : 7.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.909572 | | 1 2 | 3 2 | 74 | | 0.295787 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.044343 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.070549 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9591 % Double Excitation Contribution (+/-): 0.2941 % / 1.7468 % ||T1||/||T2|| : 6.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.278122 | | 1 2 | 3 2 | 74 | | 0.936339 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.079534 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033089 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 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= 0.527961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192125 5.227998 2 0.456421 12.419859 3 0.527959 14.366494 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.826652778702851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9506 % Double Excitation Contribution (+/-): 0.2023 % / 1.8471 % ||T1||/||T2|| : 6.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.953914 | | 1 2 | 2 2 | 73 | | 0.209491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031316 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.083035 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.036338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0027 % Double Excitation Contribution (+/-): 0.4358 % / 1.5616 % ||T1||/||T2|| : 7.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.909586 | | 1 2 | 3 2 | 74 | | 0.295753 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.044344 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.070550 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9591 % Double Excitation Contribution (+/-): 0.2941 % / 1.7467 % ||T1||/||T2|| : 6.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.278075 | | 1 2 | 3 2 | 74 | | 0.936354 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.079534 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033090 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 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= 0.456421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192282 5.232272 2 0.456485 12.421600 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.898126316310254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9659 % Double Excitation Contribution (+/-): 0.2011 % / 1.8331 % ||T1||/||T2|| : 6.9398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.954034 | | 1 2 | 2 2 | 73 | | 0.209333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031158 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.082509 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.036211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0220 % Double Excitation Contribution (+/-): 0.4298 % / 1.5482 % ||T1||/||T2|| : 7.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.909749 | | 1 2 | 3 2 | 74 | | 0.295682 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.043872 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.070012 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028128 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192803 5.246448 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192803 5.246446 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.161808375966530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0121 % Double Excitation Contribution (+/-): 0.1975 % / 1.7904 % ||T1||/||T2|| : 7.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.954395 | | 1 2 | 2 2 | 73 | | 0.208859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030707 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.080910 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.035787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028199 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.546541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092694027 5.6945101200 2 0.4732404313 12.8775272009 3 0.5438957666 14.8001566749 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.145342338008561 @@ 3 2 -459.881371309358940 @@ 3 3 -459.810715974109655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9013 % Double Excitation Contribution : 9.0987 % ||T1||/||T2|| : 3.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.926425 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063936 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.192814 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190684 Printed all double excitations greater than 0.060328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7178 % Double Excitation Contribution : 7.2822 % ||T1||/||T2|| : 3.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.915701 | | 1 3 | 3 2 | 82 | | 0.200610 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.054631 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084974 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.142379 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.059506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3065 % Double Excitation Contribution : 5.6935 % ||T1||/||T2|| : 4.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.945823 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.090120 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058172 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047722 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= 0.543896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209276 5.694687 2 0.473240 12.877506 3 0.543897 14.800203 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.810714285561630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9013 % Double Excitation Contribution : 9.0987 % ||T1||/||T2|| : 3.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.926427 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063936 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.192813 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190684 Printed all double excitations greater than 0.060328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7177 % Double Excitation Contribution : 7.2823 % ||T1||/||T2|| : 3.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.915706 | | 1 3 | 3 2 | 82 | | 0.200601 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.054631 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084974 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.142380 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.059507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3065 % Double Excitation Contribution : 5.6935 % ||T1||/||T2|| : 4.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.945828 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.090120 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058172 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047722 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= 0.473240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209476 5.700122 2 0.473322 12.879760 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.881289269339447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9669 % Double Excitation Contribution : 9.0331 % ||T1||/||T2|| : 3.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.926814 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063814 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.191710 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7761 % Double Excitation Contribution : 7.2239 % ||T1||/||T2|| : 3.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.916047 | | 1 3 | 3 2 | 82 | | 0.200638 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.054314 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084573 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.141287 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.059259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192641 Printed all double excitations greater than 0.053754 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210161 5.718783 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210160 5.718744 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.144451748956101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1687 % Double Excitation Contribution : 8.8313 % ||T1||/||T2|| : 3.2130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928002 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063411 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.188299 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.073856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059435 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.530772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1921256444 5.2280047264 2 0.4564275161 12.4200245058 3 0.5279608807 14.3665463715 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.162486096297584 @@ 3 2 -459.898184224557212 @@ 3 3 -459.826650860038342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9506 % Double Excitation Contribution (+/-): 0.2023 % / 1.8471 % ||T1||/||T2|| : 6.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.953912 | | 1 3 | 2 2 | 81 | | 0.209502 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.083035 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.036338 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0027 % Double Excitation Contribution (+/-): 0.4358 % / 1.5616 % ||T1||/||T2|| : 7.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.909572 | | 1 3 | 3 2 | 82 | | 0.295787 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028972 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.044343 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.070549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9591 % Double Excitation Contribution (+/-): 0.2941 % / 1.7468 % ||T1||/||T2|| : 6.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.278122 | | 1 3 | 3 2 | 82 | | 0.936339 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.079534 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029540 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 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= 0.527961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192125 5.227998 2 0.456421 12.419859 3 0.527959 14.366494 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.826652778702794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9506 % Double Excitation Contribution (+/-): 0.2023 % / 1.8471 % ||T1||/||T2|| : 6.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.953914 | | 1 3 | 2 2 | 81 | | 0.209491 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.083035 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.036338 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0027 % Double Excitation Contribution (+/-): 0.4358 % / 1.5616 % ||T1||/||T2|| : 7.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.909586 | | 1 3 | 3 2 | 82 | | 0.295753 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028972 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.044344 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.070550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9591 % Double Excitation Contribution (+/-): 0.2941 % / 1.7467 % ||T1||/||T2|| : 6.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.278075 | | 1 3 | 3 2 | 82 | | 0.936354 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.079534 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029540 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 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= 0.456421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192282 5.232272 2 0.456485 12.421600 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.898126316310254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9659 % Double Excitation Contribution (+/-): 0.2011 % / 1.8331 % ||T1||/||T2|| : 6.9398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.954034 | | 1 3 | 2 2 | 81 | | 0.209333 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.082509 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.036211 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0220 % Double Excitation Contribution (+/-): 0.4298 % / 1.5482 % ||T1||/||T2|| : 7.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.909749 | | 1 3 | 3 2 | 82 | | 0.295682 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028831 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.043872 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.070012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028128 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192803 5.246448 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192803 5.246446 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.161808375966530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0121 % Double Excitation Contribution (+/-): 0.1975 % / 1.7904 % ||T1||/||T2|| : 7.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.954395 | | 1 3 | 2 2 | 81 | | 0.208859 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.080910 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.035787 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028199 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.642258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5921258357 16.1125636156 2 0.5947452601 16.1838417785 3 0.6040963376 16.4382975414 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.762485905010919 @@ 4 2 -459.759866480643382 @@ 4 3 -459.750515403133875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5512 % Double Excitation Contribution : 15.4488 % ||T1||/||T2|| : 2.3394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.645103 | | 3 2 | 1 2 | 31 | | 0.645103 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.296637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.183904 Printed all double excitations greater than 0.078610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9870 % Double Excitation Contribution : 5.0130 % ||T1||/||T2|| : 4.3529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.672989 | | 3 2 | 1 2 | 31 | | 0.672989 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.046005 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.047489 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046005 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.047489 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.046005 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.046005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5147 % Double Excitation Contribution : 84.4853 % ||T1||/||T2|| : 0.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.228372 | | 2 3 | 2 2 | 52 | | 0.158238 | | 3 2 | 1 2 | 31 | | 0.228372 | | 3 2 | 2 2 | 32 | | 0.158238 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.836674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.078777 Printed all double excitations greater than 0.183832 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= 0.604096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592357 16.118865 2 0.594780 16.184782 3 0.605829 16.485439 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= 0.605829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592349 16.118630 2 0.594779 16.184759 3 0.605751 16.483316 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.748860993842698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9339 % Double Excitation Contribution : 13.0661 % ||T1||/||T2|| : 2.5794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.653643 | | 3 2 | 1 2 | 31 | | 0.653643 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.259548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.186477 Printed all double excitations greater than 0.072294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0000 % Double Excitation Contribution : 5.0000 % ||T1||/||T2|| : 4.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.673035 | | 3 2 | 1 2 | 31 | | 0.673035 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.045915 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.047351 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.045915 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.047351 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.045915 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.045915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194936 Printed all double excitations greater than 0.044721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2190 % Double Excitation Contribution : 86.7810 % ||T1||/||T2|| : 0.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.200069 | | 2 3 | 2 2 | 52 | | 0.160302 | | 3 2 | 1 2 | 31 | | 0.200069 | | 3 2 | 2 2 | 32 | | 0.160302 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.847773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.072716 Printed all double excitations greater than 0.186313 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= 0.594779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592406 16.120185 2 0.594789 16.185029 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.759822849563648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4956 % Double Excitation Contribution : 12.5044 % ||T1||/||T2|| : 2.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.655619 | | 3 2 | 1 2 | 31 | | 0.655619 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.250044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.187078 Printed all double excitations greater than 0.070723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0024 % Double Excitation Contribution : 4.9976 % ||T1||/||T2|| : 4.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.673044 | | 3 2 | 1 2 | 31 | | 0.673044 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.045904 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.047323 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.045904 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.047323 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.045904 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.045904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194938 Printed all double excitations greater than 0.044711 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592416 16.120457 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.762195812105062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4956 % Double Excitation Contribution : 12.5044 % ||T1||/||T2|| : 2.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.655619 | | 3 2 | 1 2 | 31 | | 0.655619 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.250044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.187078 Printed all double excitations greater than 0.070723 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.617593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5527642133 15.0414793861 2 0.5748300726 15.6419219601 3 0.5970351106 16.2461517824 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.801847527382279 @@ 4 2 -459.779781668130738 @@ 4 3 -459.757576630061635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2508 % Double Excitation Contribution (+/-): 0.3403 % / 94.4088 % ||T1||/||T2|| : 0.2354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.137153 | | 2 3 | 2 2 | 52 | | 0.082445 | | 3 2 | 1 2 | 31 | | 0.137153 | | 3 2 | 2 2 | 32 | | -0.082445 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.887870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.045829 Printed all double excitations greater than 0.194678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7374 % Double Excitation Contribution (+/-): 0.2322 % / 1.0304 % ||T1||/||T2|| : 8.8431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683303 | | 3 2 | 1 2 | 31 | | 0.683303 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024247 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.024247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3159 % Double Excitation Contribution (+/-): 0.2683 % / 1.4158 % ||T1||/||T2|| : 7.6406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685351 | | 3 2 | 1 2 | 31 | | -0.685351 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.037082 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028159 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025955 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= 0.597035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553832 15.070544 2 0.574846 15.642343 3 0.597066 16.246988 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.757545897051330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4860 % Double Excitation Contribution (+/-): 0.3408 % / 94.1732 % ||T1||/||T2|| : 0.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.141140 | | 2 3 | 2 2 | 52 | | 0.082786 | | 3 2 | 1 2 | 31 | | 0.141140 | | 3 2 | 2 2 | 32 | | -0.082786 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.886332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.046844 Printed all double excitations greater than 0.194437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7389 % Double Excitation Contribution (+/-): 0.2319 % / 1.0292 % ||T1||/||T2|| : 8.8486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683308 | | 3 2 | 1 2 | 31 | | 0.683308 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024225 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.024225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3110 % Double Excitation Contribution (+/-): 0.2679 % / 1.4210 % ||T1||/||T2|| : 7.6294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685297 | | 3 2 | 1 2 | 31 | | -0.685297 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.037917 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028134 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025992 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= 0.574846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554961 15.101268 2 0.574867 15.642922 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.779744914006926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7625 % Double Excitation Contribution (+/-): 0.3411 % / 93.8964 % ||T1||/||T2|| : 0.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.145574 | | 2 3 | 2 2 | 52 | | 0.083379 | | 3 2 | 1 2 | 31 | | 0.145574 | | 3 2 | 2 2 | 32 | | -0.083379 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.884591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.048010 Printed all double excitations greater than 0.194152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7411 % Double Excitation Contribution (+/-): 0.2314 % / 1.0275 % ||T1||/||T2|| : 8.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683314 | | 3 2 | 1 2 | 31 | | 0.683314 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024184 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.024184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022440 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555948 15.128116 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555900 15.126821 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.798711263865414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0100 % Double Excitation Contribution (+/-): 0.3412 % / 93.6488 % ||T1||/||T2|| : 0.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.149529 | | 2 3 | 2 2 | 52 | | 0.083736 | | 3 2 | 1 2 | 31 | | 0.149529 | | 3 2 | 2 2 | 32 | | -0.083736 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.883062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.049031 Printed all double excitations greater than 0.193897 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0770220102 Total MP2 energy: -460.3257309896 Total CC2 energy: -460.3268911740 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3958977 | 10.77292 | 86889.505 | 97.09 | | ^1A1 | 2 | 0.6009061 | 16.35149 | 131883.648 | 97.57 | | ^1A1 | 3 | 0.6071993 | 16.52273 | 133264.849 | 96.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2544187 | 6.92309 | 55838.452 | 99.49 | | ^3A1 | 2 | 0.5508428 | 14.98919 | 120896.014 | 99.39 | | ^3A1 | 3 | 0.5554166 | 15.11365 | 121899.852 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2211602 | 6.01808 | 48539.063 | 95.99 | | ^1B1 | 2 | 0.4789115 | 13.03185 | 105108.933 | 95.88 | | ^1B1 | 3 | 0.5506091 | 14.98283 | 120844.721 | 96.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1995594 | 5.43029 | 43798.226 | 98.98 | | ^3B1 | 2 | 0.4605468 | 12.53212 | 101078.344 | 98.78 | | ^3B1 | 3 | 0.5337990 | 14.52541 | 117155.340 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2211602 | 6.01808 | 48539.063 | 95.99 | | ^1B2 | 2 | 0.4789115 | 13.03185 | 105108.933 | 95.88 | | ^1B2 | 3 | 0.5506091 | 14.98283 | 120844.721 | 96.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1995594 | 5.43029 | 43798.226 | 98.98 | | ^3B2 | 2 | 0.4605468 | 12.53212 | 101078.344 | 98.78 | | ^3B2 | 3 | 0.5337990 | 14.52541 | 117155.340 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6009060 | 16.35148 | 131883.623 | 97.16 | | ^1A2 | 2 | 0.6026719 | 16.39954 | 132271.186 | 97.28 | | ^1A2 | 3 | 0.6497697 | 17.68113 | 142607.974 | 97.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5802068 | 15.78823 | 127340.674 | 99.24 | | ^3A2 | 2 | 0.6046638 | 16.45374 | 132708.363 | 99.11 | | ^3A2 | 3 | 0.6225983 | 16.94176 | 136644.525 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9309934534 2 ^1A1 -459.7259850545 3 ^1A1 -459.7196918375 1 ^3A1 -460.0724724627 2 ^3A1 -459.7760483980 3 ^3A1 -459.7714745763 1 ^1B1 -460.1057309283 2 ^1B1 -459.8479796307 3 ^1B1 -459.7762821052 1 ^3B1 -460.1273317694 2 ^3B1 -459.8663443486 3 ^3B1 -459.7930921617 1 ^1B2 -460.1057309283 2 ^1B2 -459.8479796307 3 ^1B2 -459.7762821052 1 ^3B2 -460.1273317694 2 ^3B2 -459.8663443486 3 ^3B2 -459.7930921617 1 ^1A2 -459.7259851685 2 ^1A2 -459.7242192991 3 ^1A2 -459.6771214290 1 ^3A2 -459.7466843677 2 ^3A2 -459.7222273779 3 ^3A2 -459.7042929030 Total SCF energy: -460.0770220102 Total RSTAR energy: -460.3268911740 Total CCSD energy: -460.3451584540 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3936072 | 10.71060 | 86386.785 | 95.30 | | ^1A1 | 2 | 0.5953615 | 16.20061 | 130666.740 | 96.23 | | ^1A1 | 3 | 0.6015844 | 16.36995 | 132032.520 | 93.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2531467 | 6.88847 | 55559.283 | 99.29 | | ^3A1 | 2 | 0.5481916 | 14.91705 | 120314.149 | 99.16 | | ^3A1 | 3 | 0.5534757 | 15.06084 | 121473.867 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2148835 | 5.84728 | 47161.480 | 92.86 | | ^1B1 | 2 | 0.4764064 | 12.96368 | 104559.118 | 94.35 | | ^1B1 | 3 | 0.5465411 | 14.87214 | 119951.904 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1958831 | 5.33025 | 42991.367 | 98.38 | | ^3B1 | 2 | 0.4586637 | 12.48087 | 100665.043 | 98.51 | | ^3B1 | 3 | 0.5307722 | 14.44305 | 116491.022 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2148835 | 5.84728 | 47161.480 | 92.86 | | ^1B2 | 2 | 0.4764064 | 12.96368 | 104559.118 | 94.35 | | ^1B2 | 3 | 0.5465411 | 14.87214 | 119951.904 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1958831 | 5.33025 | 42991.367 | 98.38 | | ^3B2 | 2 | 0.4586637 | 12.48087 | 100665.043 | 98.51 | | ^3B2 | 3 | 0.5307722 | 14.44305 | 116491.022 | 98.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5953615 | 16.20061 | 130666.744 | 95.64 | | ^1A2 | 2 | 0.5966256 | 16.23501 | 130944.175 | 95.82 | | ^1A2 | 3 | 0.6422583 | 17.47674 | 140959.405 | 95.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5762779 | 15.68132 | 126478.374 | 98.96 | | ^3A2 | 2 | 0.5980125 | 16.27275 | 131248.572 | 98.68 | | ^3A2 | 3 | 0.6175933 | 16.80557 | 135546.061 | 98.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9515512958 2 ^1A1 -459.7497969752 3 ^1A1 -459.7435740222 1 ^3A1 -460.0920117301 2 ^3A1 -459.7969668512 3 ^3A1 -459.7916827851 1 ^1B1 -460.1302749389 2 ^1B1 -459.8687520524 3 ^1B1 -459.7986173593 1 ^3B1 -460.1492753723 2 ^3B1 -459.8864947642 3 ^3B1 -459.8143862968 1 ^1B2 -460.1302749389 2 ^1B2 -459.8687520524 3 ^1B2 -459.7986173593 1 ^3B2 -460.1492753723 2 ^3B2 -459.8864947642 3 ^3B2 -459.8143862968 1 ^1A2 -459.7497969552 2 ^1A2 -459.7485328891 3 ^1A2 -459.7029001401 1 ^3A2 -459.7688805724 2 ^3A2 -459.7471459539 3 ^3A2 -459.7275651509 Total SCF energy: -460.0770220102 Total RSTAR energy: -460.3451584540 Total CC3 energy: -460.3546117407 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3902567 | 10.61942 | 85651.437 | 94.43 | | ^1A1 | 2 | 0.5923125 | 16.11764 | 129997.565 | 65.51 | | ^1A1 | 3 | 0.5924178 | 16.12051 | 130020.680 | 91.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2538792 | 6.90840 | 55720.039 | 99.20 | | ^3A1 | 2 | 0.5473027 | 14.89287 | 120119.067 | 98.98 | | ^3A1 | 3 | 0.5523198 | 15.02939 | 121220.186 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2101600 | 5.71874 | 46124.786 | 91.17 | | ^1B1 | 2 | 0.4733225 | 12.87976 | 103882.274 | 92.78 | | ^1B1 | 3 | 0.5438975 | 14.80020 | 119371.692 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1928034 | 5.24645 | 42315.447 | 98.01 | | ^3B1 | 2 | 0.4564854 | 12.42160 | 100186.969 | 98.02 | | ^3B1 | 3 | 0.5279590 | 14.36649 | 115873.597 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2101600 | 5.71874 | 46124.786 | 91.17 | | ^1B2 | 2 | 0.4733225 | 12.87976 | 103882.274 | 92.78 | | ^1B2 | 3 | 0.5438975 | 14.80020 | 119371.692 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1928034 | 5.24645 | 42315.447 | 98.01 | | ^3B2 | 2 | 0.4564854 | 12.42160 | 100186.969 | 98.02 | | ^3B2 | 3 | 0.5279590 | 14.36649 | 115873.597 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5924159 | 16.12046 | 130020.266 | 87.50 | | ^1A2 | 2 | 0.5947889 | 16.18503 | 130541.071 | 95.00 | | ^1A2 | 3 | 0.6057507 | 16.48332 | 132946.921 | 13.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5559005 | 15.12682 | 122006.051 | 6.01 | | ^3A2 | 2 | 0.5748668 | 15.64292 | 126168.684 | 98.74 | | ^3A2 | 3 | 0.5970658 | 16.24699 | 131040.805 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9643550750 2 ^1A1 -459.7622992451 3 ^1A1 -459.7621939253 1 ^3A1 -460.1007325623 2 ^3A1 -459.8073089976 3 ^3A1 -459.8022919300 1 ^1B1 -460.1444517490 2 ^1B1 -459.8812892693 3 ^1B1 -459.8107142856 1 ^3B1 -460.1618083760 2 ^3B1 -459.8981263163 3 ^3B1 -459.8266527787 1 ^1B2 -460.1444517490 2 ^1B2 -459.8812892693 3 ^1B2 -459.8107142856 1 ^3B2 -460.1618083760 2 ^3B2 -459.8981263163 3 ^3B2 -459.8266527787 1 ^1A2 -459.7621958121 2 ^1A2 -459.7598228496 3 ^1A2 -459.7488609938 1 ^3A2 -459.7987112639 2 ^3A2 -459.7797449140 3 ^3A2 -459.7575458971 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6711.316 1713.245 Date and time (Linux) : Thu Jan 16 10:19:42 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 51 minutes 52 seconds Total wall time used in DALTON: 28 minutes 33 seconds Date and time (Linux) : Thu Jan 16 10:19:42 2020 Host name : nazare094.cluster