************************************************************************ *************** 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 08:45:36 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *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 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.09524518 Isotope 1 1 : 0.00000000 0.00000000 -3.30475482 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 -3.3047548248 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.171068 0.000000 1.000000 0.000000 IC 3.171068 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 159371.86 MHz ( 5.316073 cm-1) @ Nuclear repulsion energy : 5.000000000000 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 -1.68558685 -4.28433414 -14.29100042 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254775 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 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 -104.884254 -10.683553 -8.072298 -2.401727 -0.655910 -0.340408 -0.222224 -0.194063 -0.021712 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 08:45:37 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 -Implicit frozen core calculation -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 -459.960920881 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004074 @ MULPOP H 0.07; Cl -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.020756765 2.47D-01 -5.98D-02 5 2 2 0 Virial theorem: -V/T = 1.999975 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.024654639 7.32D-02 -3.90D-03 5 2 2 0 Virial theorem: -V/T = 2.001229 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.025104167 1.67D-02 -4.50D-04 5 2 2 0 Virial theorem: -V/T = 2.000854 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.025161506 4.71D-03 -5.73D-05 5 2 2 0 Virial theorem: -V/T = 2.000878 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.025166220 1.32D-03 -4.71D-06 5 2 2 0 Virial theorem: -V/T = 2.000885 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.025166485 1.20D-04 -2.64D-07 5 2 2 0 Virial theorem: -V/T = 2.000887 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.025166487 2.82D-05 -2.13D-09 5 2 2 0 Virial theorem: -V/T = 2.000887 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.025166487 4.75D-06 -9.98D-11 5 2 2 0 Virial theorem: -V/T = 2.000887 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.025166487 8.14D-07 -2.44D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.025166487043 8.14D-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 -104.86326378 -10.58057066 -8.04701869 -1.06080413 -0.51995420 0.00394378 0.30891797 0.36740547 0.48767616 0.66847168 0.74135727 1.25589185 1.45861513 1.77372966 1.89461525 2.24198140 2.24911507 2.39451476 2.70117982 3.38598747 4.01488012 4.32137802 4.67164410 4.69367177 5.46733042 2 B1 -8.04522155 -0.46517200 0.43542270 0.57758744 0.90454036 1.73495497 2.25674772 2.37453231 2.41785811 3.60945807 3.90024753 4.36546608 3 B2 -8.04522155 -0.46517200 0.43542270 0.57758744 0.90454036 1.73495497 2.25674772 2.37453231 2.41785811 3.60945807 3.90024753 4.36546608 4 A2 0.66847168 2.24198140 2.39451476 3.38598747 E(LUMO) : 0.00394378 au (symmetry 1) - E(HOMO) : -0.46517200 au (symmetry 2) ------------------------------------------ gap : 0.46911578 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.115 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.025166487043 @ Nuclear repulsion: 5.000000000000 @ Electronic energy: -465.025166487043 @ Final gradient norm: 0.000000814159 Date and time (Linux) : Thu Jan 16 08:45:37 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 0.0001 -0.0002 0.1250 0.5349 0.6765 -0.0973 2 H :s -0.0000 -0.0003 0.0002 -0.0131 0.0059 -0.1694 1.8151 3 H :s -0.0000 -0.0004 -0.0001 -0.0324 -0.0426 0.6891 -1.6508 5 H :pz -0.0000 -0.0003 0.0000 0.0122 0.0349 -0.0162 -0.0054 6 H :dxx 0.0000 0.0000 -0.0000 -0.0003 -0.0019 0.0082 -0.0749 7 H :dyy 0.0000 0.0000 -0.0000 -0.0003 -0.0019 0.0082 -0.0749 8 H :dzz -0.0000 -0.0001 -0.0001 0.0016 0.0008 0.0072 -0.0784 9 Cl :s 1.0000 0.0006 0.0002 -0.0016 0.0009 0.0061 -0.0072 10 Cl :s -0.0001 -0.9949 0.0041 -0.0138 0.0017 0.0351 -0.0680 11 Cl :s -0.0004 0.0117 -0.0016 0.9458 -0.1541 -0.1268 -0.1068 12 Cl :s 0.0000 -0.0044 -0.0011 0.0053 0.0005 0.0446 0.2187 13 Cl :s 0.0002 0.0022 0.0007 0.0123 -0.0757 -0.5402 -0.3739 14 Cl :pz -0.0000 0.0041 1.0063 -0.0033 -0.0027 -0.1053 -0.0012 15 Cl :pz 0.0001 0.0018 0.0242 -0.0221 -0.7414 0.2273 0.1725 16 Cl :pz -0.0000 -0.0001 -0.0083 0.0085 0.0155 0.1526 0.0018 17 Cl :pz -0.0000 -0.0011 -0.0112 0.0063 0.0291 0.5248 -0.1387 18 Cl :dxx 0.0001 -0.0011 0.0004 0.0018 -0.0059 -0.0020 0.0269 19 Cl :dyy 0.0001 -0.0011 0.0004 0.0018 -0.0059 -0.0020 0.0269 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0036 0.0123 0.0180 0.0655 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0035 0.0363 0.0981 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0035 0.0363 0.0981 23 Cl :dzz 0.0000 -0.0016 0.0002 0.0044 0.0296 0.0642 0.2371 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0039 0.0178 -0.0000 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0039 0.0178 -0.0000 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0001 -0.0022 0.0166 0.0014 Orbital 8 9 10 11 12 13 14 1 H :s 0.0942 -0.1837 0.0000 -0.1229 1.2301 0.7920 -4.9620 2 H :s -0.4089 -0.0468 -0.0000 0.9307 -0.8181 -0.6360 5.3270 3 H :s 0.6638 1.3209 -0.0000 -0.3259 0.7333 -0.3644 1.2818 4 H :pz -0.0014 -0.0201 0.0000 0.0241 -0.0969 -0.0276 0.0092 5 H :pz -0.0705 0.1662 -0.0000 -0.4924 1.4116 0.2486 0.0899 6 H :dxx 0.0175 0.0074 -0.0039 -0.0387 0.0706 0.0417 -0.3071 7 H :dyy 0.0175 0.0074 0.0039 -0.0387 0.0706 0.0417 -0.3071 8 H :dzz 0.0127 -0.0078 0.0000 -0.0350 0.0492 0.0569 -0.3784 9 Cl :s 0.0196 0.0363 0.0000 -0.0005 0.0190 0.2250 -0.0001 10 Cl :s 0.0448 0.2064 0.0000 -0.0137 0.0574 1.8833 -0.0086 11 Cl :s 0.3694 0.5233 0.0000 0.0324 -0.1336 5.0698 -0.0632 12 Cl :s 1.3611 0.7602 -0.0000 0.2111 0.7764 -2.4945 0.1025 13 Cl :s -5.9316 -4.1583 -0.0000 -0.7144 -3.8952 4.0761 -0.3804 14 Cl :pz 0.4200 -1.2385 0.0000 -0.6183 -0.2467 -0.4458 -2.5618 15 Cl :pz 1.6843 -4.8225 0.0000 -2.3365 -0.5495 -1.3309 -8.0471 16 Cl :pz -0.5871 1.7300 -0.0000 0.8756 0.3802 0.6993 3.9592 17 Cl :pz -1.0192 3.7605 -0.0000 1.4132 1.2962 0.5543 3.8071 18 Cl :dxx 0.2186 0.0912 -0.0824 0.0853 0.1583 -0.4733 0.0245 19 Cl :dyy 0.2186 0.0912 0.0824 0.0853 0.1583 -0.4733 0.0245 20 Cl :dzz 0.2146 0.1439 -0.0000 -0.0745 0.0468 -0.4580 -0.0067 21 Cl :dxx 1.0016 0.5687 -0.4462 0.3381 0.8440 -1.7446 0.1110 22 Cl :dyy 1.0016 0.5687 0.4462 0.3381 0.8440 -1.7446 0.1110 23 Cl :dzz 1.0084 0.6600 -0.0000 -0.2168 0.1260 -1.8313 -0.0503 24 Cl :fxxz -0.0644 0.1838 0.0020 0.1060 0.0562 0.0970 0.4386 25 Cl :fyyz -0.0644 0.1838 -0.0020 0.1060 0.0562 0.0970 0.4386 26 Cl :fzzz -0.0672 0.1870 -0.0000 0.0900 0.0295 0.0802 0.5045 Orbital 15 1 H :s -4.5498 2 H :s 5.3578 3 H :s 0.8549 4 H :pz -0.0579 5 H :pz 0.8406 6 H :dxx -0.2986 7 H :dyy -0.2986 8 H :dzz -0.3059 9 Cl :s 0.0430 10 Cl :s 0.3524 11 Cl :s 0.9302 12 Cl :s -0.5263 13 Cl :s 0.9580 14 Cl :pz 3.4114 15 Cl :pz 11.0154 16 Cl :pz -5.2337 17 Cl :pz -4.5791 18 Cl :dxx -0.0468 19 Cl :dyy -0.0468 20 Cl :dzz -0.1417 21 Cl :dxx -0.3230 22 Cl :dyy -0.3230 23 Cl :dzz -0.7304 24 Cl :fxxz -0.5646 25 Cl :fyyz -0.5646 26 Cl :fzzz -0.6255 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0010 0.0075 0.0462 -0.0785 0.0168 0.0005 2 H :px 0.0000 -0.0158 -0.0983 -0.5330 0.9684 -0.0166 0.1485 3 H :dxz 0.0000 -0.0025 0.0029 -0.0074 -0.0191 0.0274 -0.0291 4 Cl :px 1.0057 0.0104 1.2684 -0.2385 0.1953 3.8537 0.0801 5 Cl :px 0.0170 -0.9416 4.9952 -0.8684 0.6875 12.1649 0.2604 6 Cl :px -0.0085 -0.0163 -1.7769 0.3356 -0.2720 -5.9513 -0.1206 7 Cl :px -0.0082 -0.0445 -3.3276 0.6713 -0.6247 -5.3773 -0.1552 8 Cl :dxz -0.0004 0.0012 0.0074 0.1261 0.1401 0.0179 -1.2062 9 Cl :dxz 0.0002 0.0068 0.0520 0.6657 0.6116 -0.0069 0.8892 10 Cl :fxxx -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491 11 Cl :fxyy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491 12 Cl :fxzz -0.0012 -0.0052 -0.1981 0.0271 -0.0052 -0.7008 0.1268 Orbital 8 9 10 11 12 1 H :px 0.0056 0.0000 0.4676 -1.1946 0.0903 2 H :px 0.1933 -0.0000 -0.1385 0.8003 -0.0420 3 H :dxz -0.2481 -0.0000 0.9120 0.4037 0.0735 4 Cl :px 0.2035 -0.0000 -0.1964 -0.1547 -3.0115 5 Cl :px 0.6854 -0.0000 -0.4860 -0.6122 -12.4394 6 Cl :px -0.3047 -0.0000 0.3539 0.2137 3.8079 7 Cl :px -0.3509 0.0000 0.2132 0.1079 5.0340 8 Cl :dxz -0.2458 -0.0000 -0.1720 -0.1363 -0.0107 9 Cl :dxz 0.1866 0.0000 0.2581 0.2705 0.0142 10 Cl :fxxx 0.1081 -0.2041 0.0543 0.0844 1.0733 11 Cl :fxyy 0.1081 0.6124 0.0543 0.0844 1.0733 12 Cl :fxzz -0.6232 -0.0000 -0.1869 -0.0781 1.0585 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0010 0.0075 0.0462 -0.0785 0.0168 0.0005 2 H :py 0.0000 -0.0158 -0.0983 -0.5330 0.9684 -0.0166 0.1485 3 H :dyz 0.0000 -0.0025 0.0029 -0.0074 -0.0191 0.0274 -0.0291 4 Cl :py 1.0057 0.0104 1.2684 -0.2385 0.1953 3.8537 0.0801 5 Cl :py 0.0170 -0.9416 4.9952 -0.8684 0.6875 12.1649 0.2604 6 Cl :py -0.0085 -0.0163 -1.7769 0.3356 -0.2720 -5.9513 -0.1206 7 Cl :py -0.0082 -0.0445 -3.3276 0.6713 -0.6247 -5.3773 -0.1552 8 Cl :dyz -0.0004 0.0012 0.0074 0.1261 0.1401 0.0179 -1.2062 9 Cl :dyz 0.0002 0.0068 0.0520 0.6657 0.6116 -0.0069 0.8892 10 Cl :fxxy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491 11 Cl :fyyy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491 12 Cl :fyzz -0.0012 -0.0052 -0.1981 0.0271 -0.0052 -0.7008 0.1268 Orbital 8 9 10 11 12 1 H :py 0.0056 0.0000 0.4676 -1.1946 0.0903 2 H :py 0.1933 -0.0000 -0.1385 0.8003 -0.0420 3 H :dyz -0.2481 -0.0000 0.9120 0.4037 0.0735 4 Cl :py 0.2035 0.0000 -0.1964 -0.1547 -3.0115 5 Cl :py 0.6854 -0.0000 -0.4860 -0.6122 -12.4394 6 Cl :py -0.3047 -0.0000 0.3539 0.2137 3.8079 7 Cl :py -0.3509 -0.0000 0.2132 0.1079 5.0340 8 Cl :dyz -0.2458 -0.0000 -0.1720 -0.1363 -0.0107 9 Cl :dyz 0.1866 0.0000 0.2581 0.2705 0.0142 10 Cl :fxxy 0.1081 0.6124 0.0543 0.0844 1.0733 11 Cl :fyyy 0.1081 -0.2041 0.0543 0.0844 1.0733 12 Cl :fyzz -0.6232 -0.0000 -0.1869 -0.0781 1.0585 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0078 0.0367 -0.0748 0.9974 2 Cl :dxy 0.1649 -1.2343 -0.0111 0.0672 3 Cl :dxy 0.8925 0.8679 0.0145 -0.0817 4 Cl :fxyz -0.0039 -0.0045 0.9954 0.0989 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 08:45:37 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8633 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5806 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0470 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0452 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0452 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2366913057960005 Iter. 1: Coupled cluster CC2 energy : -460.2366578810552369 Iter. 2: Coupled cluster CC2 energy : -460.2378744343203607 Iter. 3: Coupled cluster CC2 energy : -460.2380725148399847 Iter. 4: Coupled cluster CC2 energy : -460.2380699527050183 Iter. 5: Coupled cluster CC2 energy : -460.2380694669035961 Iter. 6: Coupled cluster CC2 energy : -460.2380703044621555 Iter. 7: Coupled cluster CC2 energy : -460.2380703785557330 Iter. 8: Coupled cluster CC2 energy : -460.2380703452932948 Iter. 9: Coupled cluster CC2 energy : -460.2380703456270226 CC2 energy converged to within 0.10D-07 is -460.238070345627 Final 2-norm of the CC vector function: 4.41279510D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0251664870 Total MP2 energy: -460.2366913058 Total CC2 energy: -460.2380703456 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3294156889 8.9638568765 2 0.5844931788 15.9048684571 3 0.6320285483 17.1983716595 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.908654656689464 @@ 1 2 -459.653577166800858 @@ 1 3 -459.606041797326100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9306 % Double Excitation Contribution : 3.0694 % ||T1||/||T2|| : 5.6196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.962496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.072523 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.052843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196907 Printed all double excitations greater than 0.035039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1553 % Double Excitation Contribution : 3.8447 % ||T1||/||T2|| : 5.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.886299 | | 1 1 | 3 2 | 24 | | 0.293272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.095197 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.051795 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.046971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7597 % Double Excitation Contribution : 5.2403 % ||T1||/||T2|| : 4.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.363152 | | 1 1 | 2 2 | 23 | | -0.287155 | | 1 1 | 3 2 | 24 | | 0.686868 | | 2 2 | 1 1 | 43 | | -0.318292 | | 3 3 | 1 1 | 53 | | -0.318292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.067269 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.087558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.194689 Printed all double excitations greater than 0.045783 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496180852 4.0713152007 2 0.5385060173 14.6534941365 3 0.5453636235 14.8400990932 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.088452260441215 @@ 1 2 -459.699564328315034 @@ 1 3 -459.692706722127355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5566 % Double Excitation Contribution (+/-): 0.1145 % / 0.3289 % ||T1||/||T2|| : 14.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.965911 | | 1 1 | 2 2 | 23 | | 0.201042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.014908 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.013478 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.013441 | | 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.014454 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.014412 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.014412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199556 Printed all double excitations greater than 0.013318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3075 % Double Excitation Contribution (+/-): 0.1750 % / 0.5174 % ||T1||/||T2|| : 11.9755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.943093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.020005 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.019877 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.017680 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.018540 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.018540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2934 % Double Excitation Contribution (+/-): 0.2563 % / 0.4502 % ||T1||/||T2|| : 11.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.678812 | | 3 3 | 1 1 | 53 | | -0.678812 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024416 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024416 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016811 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1514104059 4.1200867281 2 0.4814361339 13.1005436116 3 0.5405171741 14.7082204965 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.086659939735000 @@ 2 2 -459.756634211745279 @@ 2 3 -459.697553171528284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6578 % Double Excitation Contribution : 5.3422 % ||T1||/||T2|| : 4.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.959767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.154501 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.053632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3255 % Double Excitation Contribution : 5.6745 % ||T1||/||T2|| : 4.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.938091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.154825 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.057992 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194243 Printed all double excitations greater than 0.047642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2132 % Double Excitation Contribution : 3.7868 % ||T1||/||T2|| : 5.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.963131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.041528 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.060031 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.068999 | | 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.054493 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038919 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1334280298 3.6307613823 2 0.4681149276 12.7380551485 3 0.5234795981 14.2446044701 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.104642315864055 @@ 2 2 -459.769955418059794 @@ 2 3 -459.714590747522323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7326 % Double Excitation Contribution (+/-): 0.2087 % / 1.0587 % ||T1||/||T2|| : 8.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.976051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.064257 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.025462 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3124 % Double Excitation Contribution (+/-): 0.5347 % / 1.1529 % ||T1||/||T2|| : 7.6325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.907409 | | 1 2 | 3 1 | 23 | | 0.334930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.055906 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.069556 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.027097 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6283 % Double Excitation Contribution (+/-): 0.4300 % / 0.9417 % ||T1||/||T2|| : 8.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.299257 | | 1 2 | 3 1 | 23 | | 0.935030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.024563 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.037619 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.039908 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026049 | | 1 1 2 1 | 16 10 1 2 | 36 31 | (-) 1386 | 0.028283 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023424 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1514104059 4.1200867281 2 0.4814361339 13.1005436116 3 0.5405171741 14.7082204965 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.086659939735000 @@ 3 2 -459.756634211745279 @@ 3 3 -459.697553171528284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6578 % Double Excitation Contribution : 5.3422 % ||T1||/||T2|| : 4.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.959767 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.154501 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.053632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3255 % Double Excitation Contribution : 5.6745 % ||T1||/||T2|| : 4.0771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.938091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.057992 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.154825 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.076538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194243 Printed all double excitations greater than 0.047642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2132 % Double Excitation Contribution : 3.7868 % ||T1||/||T2|| : 5.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.963131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.054493 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.041528 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.060031 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049372 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.068999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038919 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1334280298 3.6307613823 2 0.4681149276 12.7380551485 3 0.5234795981 14.2446044701 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.104642315864055 @@ 3 2 -459.769955418059794 @@ 3 3 -459.714590747522323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7326 % Double Excitation Contribution (+/-): 0.2087 % / 1.0587 % ||T1||/||T2|| : 8.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.976051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025787 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.064257 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.025462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3124 % Double Excitation Contribution (+/-): 0.5347 % / 1.1529 % ||T1||/||T2|| : 7.6325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.907409 | | 1 3 | 3 1 | 27 | | 0.334930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.027097 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.055906 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.069556 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6283 % Double Excitation Contribution (+/-): 0.4300 % / 0.9417 % ||T1||/||T2|| : 8.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.299257 | | 1 3 | 3 1 | 27 | | 0.935030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | (-) 1634 | 0.028283 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.024563 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.037619 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.039908 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023767 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023424 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5944735978 16.1764494737 2 0.5961225521 16.2213198015 3 0.6596825721 17.9508759263 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.643596747781032 @@ 4 2 -459.641947793524537 @@ 4 3 -459.578387773516397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7915 % Double Excitation Contribution : 3.2085 % ||T1||/||T2|| : 5.4925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687353 | | 3 2 | 1 1 | 9 | | 0.687353 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044756 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.049180 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038037 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.049180 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038037 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9017 % Double Excitation Contribution : 3.0983 % ||T1||/||T2|| : 5.5925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.683458 | | 3 2 | 1 1 | 9 | | -0.683458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036006 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.049289 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036006 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.049289 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036006 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0031 % Double Excitation Contribution : 2.9969 % ||T1||/||T2|| : 5.6893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.678440 | | 3 2 | 2 1 | 10 | | 0.678440 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.036361 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.038227 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.038227 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.036361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5742626906 15.6264827125 2 0.5981946564 16.2777046268 3 0.6324607639 17.2101328435 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.663807654986385 @@ 4 2 -459.639875689259611 @@ 4 3 -459.605609581751537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0966 % Double Excitation Contribution (+/-): 0.2586 % / 0.6448 % ||T1||/||T2|| : 10.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689828 | | 3 2 | 1 1 | 9 | | 0.689828 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.023906 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.023906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9588 % Double Excitation Contribution (+/-): 0.2726 % / 0.7686 % ||T1||/||T2|| : 9.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.692144 | | 3 2 | 1 1 | 9 | | -0.692144 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021687 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.024966 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024966 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1730 % Double Excitation Contribution (+/-): 0.2337 % / 0.5934 % ||T1||/||T2|| : 10.9505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.678835 | | 3 2 | 2 1 | 10 | | -0.678835 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.019924 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.019924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018188 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2380703456270226 Iter. 1: Coupled cluster CCSD energy : -460.2531734932625227 Iter. 2: Coupled cluster CCSD energy : -460.2602621602640056 Iter. 3: Coupled cluster CCSD energy : -460.2601406000946440 Iter. 4: Coupled cluster CCSD energy : -460.2602438277436363 Iter. 5: Coupled cluster CCSD energy : -460.2602482980947229 Iter. 6: Coupled cluster CCSD energy : -460.2602495693732862 Iter. 7: Coupled cluster CCSD energy : -460.2602500860610348 Iter. 8: Coupled cluster CCSD energy : -460.2602505312177641 Iter. 9: Coupled cluster CCSD energy : -460.2602503371521152 Iter. 10: Coupled cluster CCSD energy : -460.2602502874042898 Iter. 11: Coupled cluster CCSD energy : -460.2602502771020454 Iter. 12: Coupled cluster CCSD energy : -460.2602502861756761 CCSD energy converged to within 0.10D-07 is -460.260250286176 Final 2-norm of the CC vector function: 2.35323345D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0251664870 Total RSTAR energy: -460.2380703456 Total CCSD energy: -460.2602502862 +--------------------------------------------+ ! 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: 4491 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 0.3273004546 8.9062984231 2 0.5414005970 14.7322596557 3 0.5751676580 15.6511081276 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.932949831541748 @@ 1 2 -459.718849689202784 @@ 1 3 -459.685082628153452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4354 % Double Excitation Contribution : 6.5646 % ||T1||/||T2|| : 3.7727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.161313 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.055898 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.065881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.193324 Printed all double excitations greater than 0.051243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4074 % Double Excitation Contribution : 45.5926 % ||T1||/||T2|| : 1.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.588489 | | 1 1 | 1 2 | 22 | | -0.151271 | | 1 1 | 2 2 | 23 | | 0.302202 | | 1 1 | 6 2 | 27 | | 0.167284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.440169 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.239372 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.181506 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.181506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8975 Printed all single excitations greater than 0.147523 Printed all double excitations greater than 0.135045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7709 % Double Excitation Contribution : 15.2291 % ||T1||/||T2|| : 2.3593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.425000 | | 1 1 | 2 2 | 23 | | 0.706446 | | 1 1 | 3 2 | 24 | | 0.290300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.155593 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.081784 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.093611 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.095046 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.095046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9065 Printed all single excitations greater than 0.184142 Printed all double excitations greater than 0.078049 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.1511406785 4.1127470718 2 0.5371481304 14.6165441534 3 0.5421853115 14.7536128250 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.109109607699622 @@ 1 2 -459.723102155796141 @@ 1 3 -459.718064974648655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3957 % Double Excitation Contribution (+/-): 0.1209 % / 0.4833 % ||T1||/||T2|| : 12.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.964831 | | 1 1 | 2 2 | 23 | | 0.202385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.016634 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.016772 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017293 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017019 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4953 % Double Excitation Contribution (+/-): 0.1690 % / 1.3357 % ||T1||/||T2|| : 8.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.324577 | | 1 1 | 2 2 | 23 | | 0.851991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.040615 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.027446 | | 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.026444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8627 % Double Excitation Contribution (+/-): 0.2417 % / 0.8956 % ||T1||/||T2|| : 9.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.215082 | | 2 2 | 1 1 | 43 | | -0.654091 | | 3 3 | 1 1 | 53 | | -0.654091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.033887 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.033887 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021329 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.1422961691 3.8720757291 2 0.4801706237 13.0661073286 3 0.5383374003 14.6489058355 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.117954117072202 @@ 2 2 -459.780079662447235 @@ 2 3 -459.721912885826953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5495 % Double Excitation Contribution : 11.4505 % ||T1||/||T2|| : 2.7809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.926151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.262703 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.080340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.188202 Printed all double excitations greater than 0.067677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5487 % Double Excitation Contribution : 10.4513 % ||T1||/||T2|| : 2.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.887312 | | 1 2 | 3 1 | 23 | | 0.252277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.157744 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.078082 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.179706 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.189260 Printed all double excitations greater than 0.064657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7405 % Double Excitation Contribution : 5.2595 % ||T1||/||T2|| : 4.2442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.228052 | | 1 2 | 3 1 | 23 | | 0.939135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.060687 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.069179 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.077797 | | 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.053145 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194669 Printed all double excitations greater than 0.045867 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.1283726178 3.4931966244 2 0.4641279195 12.6295631391 3 0.5221093819 14.2073189918 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.131877668398374 @@ 2 2 -459.796122366712439 @@ 2 3 -459.738140904226611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4229 % Double Excitation Contribution (+/-): 0.1419 % / 2.4352 % ||T1||/||T2|| : 6.1484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.967922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117854 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.040888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3608 % Double Excitation Contribution (+/-): 0.5168 % / 4.1223 % ||T1||/||T2|| : 4.5338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.852636 | | 1 2 | 3 1 | 23 | | 0.405718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.144879 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.052721 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.095087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8044 % Double Excitation Contribution (+/-): 0.3505 % / 18.8452 % ||T1||/||T2|| : 2.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.501865 | | 1 2 | 3 1 | 23 | | 0.650353 | | 1 2 | 6 1 | 26 | | 0.273700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.405305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.179783 Printed all double excitations greater than 0.087626 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.1422961691 3.8720757291 2 0.4801706237 13.0661073286 3 0.5383374003 14.6489058355 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.117954117072202 @@ 3 2 -459.780079662447235 @@ 3 3 -459.721912885826953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5495 % Double Excitation Contribution : 11.4505 % ||T1||/||T2|| : 2.7809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.926151 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.262703 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.080340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.188202 Printed all double excitations greater than 0.067677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5487 % Double Excitation Contribution : 10.4513 % ||T1||/||T2|| : 2.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.887312 | | 1 3 | 3 1 | 27 | | 0.252277 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.157744 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.078082 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.179706 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.189260 Printed all double excitations greater than 0.064657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7405 % Double Excitation Contribution : 5.2595 % ||T1||/||T2|| : 4.2442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.228052 | | 1 3 | 3 1 | 27 | | 0.939135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.053145 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.060687 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.069179 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049726 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.077797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194669 Printed all double excitations greater than 0.045867 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.1283726178 3.4931966244 2 0.4641279195 12.6295631391 3 0.5221093819 14.2073189918 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.131877668398374 @@ 3 2 -459.796122366712439 @@ 3 3 -459.738140904226611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4229 % Double Excitation Contribution (+/-): 0.1419 % / 2.4352 % ||T1||/||T2|| : 6.1484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.967922 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117854 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.040888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3608 % Double Excitation Contribution (+/-): 0.5168 % / 4.1223 % ||T1||/||T2|| : 4.5338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.852636 | | 1 3 | 3 1 | 27 | | 0.405718 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.144879 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.052721 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.095087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8044 % Double Excitation Contribution (+/-): 0.3505 % / 18.8452 % ||T1||/||T2|| : 2.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.501865 | | 1 3 | 3 1 | 27 | | 0.650353 | | 1 3 | 6 1 | 30 | | 0.273700 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.405305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.179783 Printed all double excitations greater than 0.087626 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.5889002249 16.0247902821 2 0.5904735626 16.0676029777 3 0.6122066118 16.6589893292 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.671350061238229 @@ 4 2 -459.669776723575922 @@ 4 3 -459.648043674390635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8936 % Double Excitation Contribution : 6.1064 % ||T1||/||T2|| : 3.9213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.678952 | | 3 2 | 1 1 | 9 | | 0.678952 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.103106 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.054570 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.057575 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.057575 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.054570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1947 % Double Excitation Contribution : 4.8053 % ||T1||/||T2|| : 4.4509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.678644 | | 3 2 | 1 1 | 9 | | -0.678644 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.060312 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.060312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9740 % Double Excitation Contribution : 93.0260 % ||T1||/||T2|| : 0.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.117160 | | 2 3 | 2 1 | 20 | | 0.144030 | | 3 2 | 1 1 | 9 | | 0.117160 | | 3 2 | 2 1 | 10 | | 0.144030 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.892818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.052817 Printed all double excitations greater than 0.192900 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5592346749 15.2175496011 2 0.5707081874 15.5297597595 3 0.5928901365 16.1333612988 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.701015611316677 @@ 4 2 -459.689542098762047 @@ 4 3 -459.667360149668809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9766 % Double Excitation Contribution (+/-): 0.3224 % / 87.7011 % ||T1||/||T2|| : 0.3689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.230076 | | 2 3 | 2 1 | 20 | | 0.077724 | | 3 2 | 1 1 | 9 | | 0.230076 | | 3 2 | 2 1 | 10 | | -0.077724 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.868487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.069214 Printed all double excitations greater than 0.187642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7914 % Double Excitation Contribution (+/-): 0.2056 % / 1.0030 % ||T1||/||T2|| : 9.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690114 | | 3 2 | 1 1 | 9 | | 0.690114 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.031275 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.031275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3710 % Double Excitation Contribution (+/-): 0.2145 % / 1.4146 % ||T1||/||T2|| : 7.7709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690263 | | 3 2 | 1 1 | 9 | | -0.690263 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.041895 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.026117 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.032245 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.032245 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.026117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2602502861756761 Iter. 1: Coupled cluster CC3 energy : -460.2691127688143524 Iter. 2: Coupled cluster CC3 energy : -460.2695921778444017 Iter. 3: Coupled cluster CC3 energy : -460.2699565747240626 Iter. 4: Coupled cluster CC3 energy : -460.2699858367138859 Iter. 5: Coupled cluster CC3 energy : -460.2699814044422624 Iter. 6: Coupled cluster CC3 energy : -460.2699813689037569 Iter. 7: Coupled cluster CC3 energy : -460.2699812037515699 Iter. 8: Coupled cluster CC3 energy : -460.2699808961336885 Iter. 9: Coupled cluster CC3 energy : -460.2699808812826063 Iter. 10: Coupled cluster CC3 energy : -460.2699808767019931 CC3 energy converged to within 0.10D-07 is -460.269980876702 Final 2-norm of the CC vector function: 6.58235164D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0251664870 Total RSTAR energy: -460.2602502862 Total CC3 energy: -460.2699808767 +--------------------------------------------+ ! 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: 4491 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= 0.575168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3207247767 8.7273651231 2 0.4945197027 13.4565656285 3 0.5628236350 15.3152101740 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.949256100051230 @@ 1 2 -459.775461174041880 @@ 1 3 -459.707157241718562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9483 % Double Excitation Contribution : 8.0517 % ||T1||/||T2|| : 3.3793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.935414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.190642 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.066682 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.063873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.191779 Printed all double excitations greater than 0.056751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9847 % Double Excitation Contribution : 66.0153 % ||T1||/||T2|| : 0.7175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.457276 | | 1 1 | 1 2 | 22 | | -0.195155 | | 1 1 | 2 2 | 23 | | 0.195810 | | 1 1 | 6 2 | 27 | | 0.150590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.476906 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.209266 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.343511 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.343511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9030 Printed all single excitations greater than 0.116593 Printed all double excitations greater than 0.162500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8300 % Double Excitation Contribution : 33.1700 % ||T1||/||T2|| : 1.4194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.231615 | | 1 1 | 2 2 | 23 | | 0.695268 | | 1 1 | 3 2 | 24 | | 0.273201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.138191 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.268826 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.183427 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.224842 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.224842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.163499 Printed all double excitations greater than 0.115187 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= 0.562824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320786 8.729041 2 0.494891 13.466657 3 0.562967 15.319117 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= 0.562967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320786 8.729024 2 0.494887 13.466570 3 0.562966 15.319087 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.707014770778358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9567 % Double Excitation Contribution : 8.0433 % ||T1||/||T2|| : 3.3812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.935449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.190485 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.066632 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.063894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.191788 Printed all double excitations greater than 0.056722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1211 % Double Excitation Contribution : 65.8789 % ||T1||/||T2|| : 0.7197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.458260 | | 1 1 | 1 2 | 22 | | -0.195126 | | 1 1 | 2 2 | 23 | | 0.196436 | | 1 1 | 6 2 | 27 | | 0.150860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.477150 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.209701 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.342206 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.342206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.116827 Printed all double excitations greater than 0.162332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1189 % Double Excitation Contribution : 32.8811 % ||T1||/||T2|| : 1.4287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.234219 | | 1 1 | 2 2 | 23 | | 0.696250 | | 1 1 | 3 2 | 24 | | 0.273709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.138749 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.266365 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.182462 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.223191 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.223191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.163852 Printed all double excitations greater than 0.114684 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= 0.494887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321108 8.737781 2 0.496830 13.519434 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= 0.496830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321100 8.737568 2 0.496782 13.518133 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.773198632075889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9985 % Double Excitation Contribution : 8.0015 % ||T1||/||T2|| : 3.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.935598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.189722 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.066344 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.064013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.191832 Printed all double excitations greater than 0.056574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8331 % Double Excitation Contribution : 65.1669 % ||T1||/||T2|| : 0.7311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.463472 | | 1 1 | 1 2 | 22 | | -0.194908 | | 1 1 | 2 2 | 23 | | 0.199585 | | 1 1 | 6 2 | 27 | | 0.152144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.478179 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.211936 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.335468 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.335468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9025 Printed all single excitations greater than 0.118039 Printed all double excitations greater than 0.161452 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321856 8.758149 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321853 8.758079 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.948127401684189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0993 % Double Excitation Contribution : 7.9007 % ||T1||/||T2|| : 3.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.935972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.187803 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.065654 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.064287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056216 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.542185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1529419638 4.1617625395 2 0.5334234664 14.5151908917 3 0.5405718523 14.7097083649 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.117038912877149 @@ 1 2 -459.736557410268688 @@ 1 3 -459.729409024443555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3193 % Double Excitation Contribution (+/-): 0.1365 % / 0.5442 % ||T1||/||T2|| : 12.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.964916 | | 1 1 | 2 2 | 23 | | 0.201376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018791 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018332 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018465 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018407 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9539 % Double Excitation Contribution (+/-): 0.2178 % / 2.8283 % ||T1||/||T2|| : 5.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.522278 | | 1 1 | 2 2 | 23 | | 0.685682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.073020 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.038706 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.038706 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.038706 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.038706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8685 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3615 % Double Excitation Contribution (+/-): 0.2593 % / 1.3793 % ||T1||/||T2|| : 7.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.244916 | | 1 1 | 2 2 | 23 | | -0.414564 | | 2 2 | 1 1 | 43 | | -0.589195 | | 3 3 | 1 1 | 53 | | -0.589195 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.029512 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.042342 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.042342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025601 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= 0.540572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152942 4.161767 2 0.533425 14.515226 3 0.540571 14.709673 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.729410336133753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3193 % Double Excitation Contribution (+/-): 0.1365 % / 0.5442 % ||T1||/||T2|| : 12.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.964916 | | 1 1 | 2 2 | 23 | | 0.201377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018791 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018332 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018465 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018407 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9537 % Double Excitation Contribution (+/-): 0.2178 % / 2.8285 % ||T1||/||T2|| : 5.6415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.522314 | | 1 1 | 2 2 | 23 | | 0.685607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.073024 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.038709 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.038709 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.038709 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.038709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8684 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3615 % Double Excitation Contribution (+/-): 0.2593 % / 1.3792 % ||T1||/||T2|| : 7.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.244889 | | 1 1 | 2 2 | 23 | | -0.414601 | | 2 2 | 1 1 | 43 | | -0.589187 | | 3 3 | 1 1 | 53 | | -0.589187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.029513 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.042342 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.042342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025601 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= 0.533425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152943 4.161798 2 0.533450 14.515926 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.736530378374141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3193 % Double Excitation Contribution (+/-): 0.1365 % / 0.5442 % ||T1||/||T2|| : 12.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.964917 | | 1 1 | 2 2 | 23 | | 0.201374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018789 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018332 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018465 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018407 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9559 % Double Excitation Contribution (+/-): 0.2177 % / 2.8264 % ||T1||/||T2|| : 5.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.522342 | | 1 1 | 2 2 | 23 | | 0.685607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.072998 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.038684 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.038684 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.038684 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.038684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8685 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034894 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153197 4.168715 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153197 4.168714 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 -460.116783451844128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3297 % Double Excitation Contribution (+/-): 0.1342 % / 0.5361 % ||T1||/||T2|| : 12.1732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.964908 | | 1 1 | 2 2 | 23 | | 0.201538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018421 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018118 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018347 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018253 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016374 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.538337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1330464189 3.6203772232 2 0.4718520683 12.8397479204 3 0.5135825456 13.9752919708 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.136934457774942 @@ 2 2 -459.798128808417346 @@ 2 3 -459.756398331142123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9375 % Double Excitation Contribution : 15.0625 % ||T1||/||T2|| : 2.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.906087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.313946 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.184323 Printed all double excitations greater than 0.077621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6454 % Double Excitation Contribution : 22.3546 % ||T1||/||T2|| : 1.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.239244 | | 1 2 | 2 1 | 22 | | 0.812067 | | 1 2 | 3 1 | 23 | | 0.222464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.330408 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.236374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.176233 Printed all double excitations greater than 0.094561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8748 % Double Excitation Contribution : 76.1252 % ||T1||/||T2|| : 0.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.210992 | | 1 2 | 2 1 | 22 | | 0.395730 | | 1 2 | 6 1 | 26 | | -0.172423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.823487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.097724 Printed all double excitations greater than 0.174500 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= 0.513583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133178 3.623964 2 0.471974 12.843076 3 0.514197 13.992002 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= 0.514197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133175 3.623883 2 0.471973 12.843045 3 0.514181 13.991587 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.755799502105390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9853 % Double Excitation Contribution : 15.0147 % ||T1||/||T2|| : 2.3791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.906360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.313296 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.184375 Printed all double excitations greater than 0.077498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9265 % Double Excitation Contribution : 22.0735 % ||T1||/||T2|| : 1.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.238021 | | 1 2 | 2 1 | 22 | | 0.814092 | | 1 2 | 3 1 | 23 | | 0.222579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.326885 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.235602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.176552 Printed all double excitations greater than 0.093965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6013 % Double Excitation Contribution : 76.3987 % ||T1||/||T2|| : 0.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.211870 | | 1 2 | 2 1 | 22 | | 0.391534 | | 1 2 | 6 1 | 26 | | -0.172864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.824970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.097162 Printed all double excitations greater than 0.174813 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= 0.471973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133393 3.629803 2 0.472171 12.848417 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= 0.472171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133392 3.629777 2 0.472170 12.848407 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.797810593460554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0650 % Double Excitation Contribution : 14.9350 % ||T1||/||T2|| : 2.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.906813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.312203 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.184461 Printed all double excitations greater than 0.077292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3904 % Double Excitation Contribution : 21.6096 % ||T1||/||T2|| : 1.9046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.235929 | | 1 2 | 2 1 | 22 | | 0.817174 | | 1 2 | 3 1 | 23 | | 0.223656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.321094 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.234257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.177077 Printed all double excitations greater than 0.092972 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134939 3.671887 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134933 3.671726 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.135047438877905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5887 % Double Excitation Contribution : 14.4113 % ||T1||/||T2|| : 2.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.909782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.305001 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.088218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.185028 Printed all double excitations greater than 0.075924 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.522109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1218133017 3.3147085549 2 0.4448935720 12.1061699192 3 0.4783675646 13.0170435937 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.148167574983916 @@ 2 2 -459.825087304740066 @@ 2 3 -459.791613312109916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5658 % Double Excitation Contribution (+/-): 0.1676 % / 3.2667 % ||T1||/||T2|| : 5.3027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.962859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.143166 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.045962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196536 Printed all double excitations greater than 0.037063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4415 % Double Excitation Contribution (+/-): 1.5909 % / 27.9676 % ||T1||/||T2|| : 1.5437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.357901 | | 1 2 | 2 1 | 22 | | 0.658804 | | 1 2 | 3 1 | 23 | | 0.340251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.477628 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.141685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.167859 Printed all double excitations greater than 0.108736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1011 % Double Excitation Contribution (+/-): 0.2732 % / 14.6257 % ||T1||/||T2|| : 2.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.820198 | | 1 2 | 3 1 | 23 | | 0.296785 | | 1 2 | 6 1 | 26 | | -0.228162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.350222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.184501 Printed all double excitations greater than 0.077198 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= 0.478368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121988 3.319474 2 0.445635 12.126347 3 0.478895 13.031386 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= 0.478895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121987 3.319447 2 0.445628 12.126159 3 0.478891 13.031275 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.791090325187270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5875 % Double Excitation Contribution (+/-): 0.1669 % / 3.2456 % ||T1||/||T2|| : 5.3201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.962996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.142553 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.045869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4945 % Double Excitation Contribution (+/-): 1.5568 % / 26.9488 % ||T1||/||T2|| : 1.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.352942 | | 1 2 | 2 1 | 22 | | 0.668396 | | 1 2 | 3 1 | 23 | | 0.342887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.467842 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.141060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.169109 Printed all double excitations greater than 0.106781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3440 % Double Excitation Contribution (+/-): 0.2775 % / 15.3785 % ||T1||/||T2|| : 2.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.814962 | | 1 2 | 3 1 | 23 | | 0.293644 | | 1 2 | 6 1 | 26 | | -0.232061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.360211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.183678 Printed all double excitations greater than 0.079135 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= 0.445628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122116 3.322935 2 0.446162 12.140679 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= 0.446162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122115 3.322919 2 0.446159 12.140593 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.823822286766699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution (+/-): 0.1664 % / 3.2305 % ||T1||/||T2|| : 5.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.963095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.142108 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.045803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2689 % Double Excitation Contribution (+/-): 1.5311 % / 26.2000 % ||T1||/||T2|| : 1.6143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.349233 | | 1 2 | 2 1 | 22 | | 0.675249 | | 1 2 | 3 1 | 23 | | 0.345059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.460552 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.140565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.170022 Printed all double excitations greater than 0.105321 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123246 3.353694 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123245 3.353673 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.146735658950149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7289 % Double Excitation Contribution (+/-): 0.1626 % / 3.1085 % ||T1||/||T2|| : 5.4379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.963877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.138522 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.045233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036172 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.538337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1330464189 3.6203772232 2 0.4718520683 12.8397479204 3 0.5135825456 13.9752919708 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.136934457774942 @@ 3 2 -459.798128808417289 @@ 3 3 -459.756398331142123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9375 % Double Excitation Contribution : 15.0625 % ||T1||/||T2|| : 2.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.906087 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.313946 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.184323 Printed all double excitations greater than 0.077621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6454 % Double Excitation Contribution : 22.3546 % ||T1||/||T2|| : 1.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.239244 | | 1 3 | 2 1 | 26 | | 0.812067 | | 1 3 | 3 1 | 27 | | 0.222464 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.330408 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.236374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.176233 Printed all double excitations greater than 0.094561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8748 % Double Excitation Contribution : 76.1252 % ||T1||/||T2|| : 0.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.210992 | | 1 3 | 2 1 | 26 | | 0.395730 | | 1 3 | 6 1 | 30 | | -0.172423 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.823487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.097724 Printed all double excitations greater than 0.174500 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= 0.513583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133178 3.623964 2 0.471974 12.843076 3 0.514197 13.992002 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= 0.514197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133175 3.623883 2 0.471973 12.843045 3 0.514181 13.991587 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.755799502105390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9853 % Double Excitation Contribution : 15.0147 % ||T1||/||T2|| : 2.3791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.906360 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.313296 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.184375 Printed all double excitations greater than 0.077498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9265 % Double Excitation Contribution : 22.0735 % ||T1||/||T2|| : 1.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.238021 | | 1 3 | 2 1 | 26 | | 0.814092 | | 1 3 | 3 1 | 27 | | 0.222579 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.326885 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.235602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.176552 Printed all double excitations greater than 0.093965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6013 % Double Excitation Contribution : 76.3987 % ||T1||/||T2|| : 0.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.211870 | | 1 3 | 2 1 | 26 | | 0.391534 | | 1 3 | 6 1 | 30 | | -0.172864 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.824970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.097162 Printed all double excitations greater than 0.174813 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= 0.471973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133393 3.629803 2 0.472171 12.848417 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= 0.472171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133392 3.629777 2 0.472170 12.848407 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.797810593460554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0650 % Double Excitation Contribution : 14.9350 % ||T1||/||T2|| : 2.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.906813 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.312203 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.184461 Printed all double excitations greater than 0.077292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3904 % Double Excitation Contribution : 21.6096 % ||T1||/||T2|| : 1.9046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.235929 | | 1 3 | 2 1 | 26 | | 0.817174 | | 1 3 | 3 1 | 27 | | 0.223656 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.321094 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.234257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.177077 Printed all double excitations greater than 0.092972 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134939 3.671887 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134933 3.671726 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.135047438877905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5887 % Double Excitation Contribution : 14.4113 % ||T1||/||T2|| : 2.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.909782 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.305001 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.088218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.185028 Printed all double excitations greater than 0.075924 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.522109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1218133017 3.3147085549 2 0.4448935720 12.1061699192 3 0.4783675646 13.0170435937 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.148167574983916 @@ 3 2 -459.825087304740066 @@ 3 3 -459.791613312109860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5658 % Double Excitation Contribution (+/-): 0.1676 % / 3.2667 % ||T1||/||T2|| : 5.3027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.962859 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.143166 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.045962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196536 Printed all double excitations greater than 0.037063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4415 % Double Excitation Contribution (+/-): 1.5909 % / 27.9676 % ||T1||/||T2|| : 1.5437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.357901 | | 1 3 | 2 1 | 26 | | 0.658804 | | 1 3 | 3 1 | 27 | | 0.340251 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.477628 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.141685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.167859 Printed all double excitations greater than 0.108736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1011 % Double Excitation Contribution (+/-): 0.2732 % / 14.6257 % ||T1||/||T2|| : 2.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.820198 | | 1 3 | 3 1 | 27 | | 0.296785 | | 1 3 | 6 1 | 30 | | -0.228162 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.350222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.184501 Printed all double excitations greater than 0.077198 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= 0.478368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121988 3.319474 2 0.445635 12.126347 3 0.478895 13.031386 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= 0.478895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121987 3.319447 2 0.445628 12.126159 3 0.478891 13.031275 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.791090325187270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5875 % Double Excitation Contribution (+/-): 0.1669 % / 3.2456 % ||T1||/||T2|| : 5.3201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.962996 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.142553 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.045869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4945 % Double Excitation Contribution (+/-): 1.5568 % / 26.9488 % ||T1||/||T2|| : 1.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.352942 | | 1 3 | 2 1 | 26 | | 0.668396 | | 1 3 | 3 1 | 27 | | 0.342887 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.467842 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.141060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.169109 Printed all double excitations greater than 0.106781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3440 % Double Excitation Contribution (+/-): 0.2775 % / 15.3785 % ||T1||/||T2|| : 2.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.814962 | | 1 3 | 3 1 | 27 | | 0.293644 | | 1 3 | 6 1 | 30 | | -0.232061 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.360211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.183678 Printed all double excitations greater than 0.079135 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= 0.445628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122116 3.322935 2 0.446162 12.140679 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= 0.446162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122115 3.322919 2 0.446159 12.140593 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.823822286766699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution (+/-): 0.1664 % / 3.2305 % ||T1||/||T2|| : 5.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.963095 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.142108 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.045803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2689 % Double Excitation Contribution (+/-): 1.5311 % / 26.2000 % ||T1||/||T2|| : 1.6143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.349233 | | 1 3 | 2 1 | 26 | | 0.675249 | | 1 3 | 3 1 | 27 | | 0.345059 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.460552 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.140565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.170022 Printed all double excitations greater than 0.105321 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123246 3.353694 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123245 3.353673 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.146735658950149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7289 % Double Excitation Contribution (+/-): 0.1626 % / 3.1085 % ||T1||/||T2|| : 5.4379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.963877 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.138522 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.045233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036172 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.612207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4998077228 13.6004599764 2 0.5875092982 15.9869412407 3 0.5884562488 16.0127090768 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.770173153894518 @@ 4 2 -459.682471578485831 @@ 4 3 -459.681524627902490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4125 % Double Excitation Contribution : 99.5875 % ||T1||/||T2|| : 0.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.031120 | | 2 3 | 2 1 | 20 | | 0.031087 | | 3 2 | 1 1 | 9 | | -0.031120 | | 3 2 | 2 1 | 10 | | 0.031087 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.945389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.012845 Printed all double excitations greater than 0.199587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6278 % Double Excitation Contribution : 6.3722 % ||T1||/||T2|| : 3.8332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.676240 | | 3 2 | 1 1 | 9 | | 0.676240 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057828 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.077314 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.077314 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193523 Printed all double excitations greater than 0.050486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9463 % Double Excitation Contribution : 6.0537 % ||T1||/||T2|| : 3.9394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.674132 | | 3 2 | 1 1 | 9 | | -0.674132 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.076616 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.076616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049208 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= 0.588456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501271 13.640283 2 0.587535 15.987635 3 0.588474 16.013184 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.681507165100925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4247 % Double Excitation Contribution : 99.5753 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.031866 | | 2 3 | 2 1 | 20 | | 0.031295 | | 3 2 | 1 1 | 9 | | -0.031866 | | 3 2 | 2 1 | 10 | | 0.031295 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.944991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.013034 Printed all double excitations greater than 0.199575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6401 % Double Excitation Contribution : 6.3599 % ||T1||/||T2|| : 3.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.676279 | | 3 2 | 1 1 | 9 | | 0.676279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057762 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.077130 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.077130 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193536 Printed all double excitations greater than 0.050438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9625 % Double Excitation Contribution : 6.0375 % ||T1||/||T2|| : 3.9450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.674171 | | 3 2 | 1 1 | 9 | | -0.674171 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.076376 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.076376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193869 Printed all double excitations greater than 0.049143 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= 0.587535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501327 13.641809 2 0.587535 15.987644 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.682445735701037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4250 % Double Excitation Contribution : 99.5750 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.031894 | | 2 3 | 2 1 | 20 | | 0.031291 | | 3 2 | 1 1 | 9 | | -0.031894 | | 3 2 | 2 1 | 10 | | 0.031291 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.944990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.013038 Printed all double excitations greater than 0.199575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6400 % Double Excitation Contribution : 6.3600 % ||T1||/||T2|| : 3.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.676278 | | 3 2 | 1 1 | 9 | | 0.676278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057762 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.077131 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.077131 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193536 Printed all double excitations greater than 0.050438 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506288 13.776794 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506016 13.769394 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506031 13.769802 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.763949957836928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4745 % Double Excitation Contribution : 99.5255 % ||T1||/||T2|| : 0.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.034559 | | 2 3 | 2 1 | 20 | | 0.032333 | | 3 2 | 1 1 | 9 | | -0.034559 | | 3 2 | 2 1 | 10 | | 0.032333 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.943669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.013777 Printed all double excitations greater than 0.199525 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.592890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4486322630 12.2079048772 2 0.5691618538 15.4876818813 3 0.5907812012 16.0759742507 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.821348613713269 @@ 4 2 -459.700819022907410 @@ 4 3 -459.679199675473569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7528 % Double Excitation Contribution (+/-): 0.2424 % / 99.0048 % ||T1||/||T2|| : 0.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.040144 | | 2 3 | 2 1 | 20 | | 0.042178 | | 3 2 | 1 1 | 9 | | 0.040144 | | 3 2 | 2 1 | 10 | | -0.042178 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.943286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.017352 Printed all double excitations greater than 0.199246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4551 % Double Excitation Contribution (+/-): 0.2620 % / 1.2829 % ||T1||/||T2|| : 7.9832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689446 | | 3 2 | 1 1 | 9 | | 0.689446 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.039355 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.039355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1326 % Double Excitation Contribution (+/-): 0.2934 % / 1.5740 % ||T1||/||T2|| : 7.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690410 | | 3 2 | 1 1 | 9 | | -0.690410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028148 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.040393 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.040393 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 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= 0.590781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448765 12.211508 2 0.569159 15.487607 3 0.590778 16.075898 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.679202491381602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7539 % Double Excitation Contribution (+/-): 0.2425 % / 99.0036 % ||T1||/||T2|| : 0.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.040213 | | 2 3 | 2 1 | 20 | | 0.042177 | | 3 2 | 1 1 | 9 | | 0.040213 | | 3 2 | 2 1 | 10 | | -0.042177 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.943256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.017365 Printed all double excitations greater than 0.199245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4551 % Double Excitation Contribution (+/-): 0.2620 % / 1.2829 % ||T1||/||T2|| : 7.9832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689446 | | 3 2 | 1 1 | 9 | | 0.689446 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.039355 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.039355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1326 % Double Excitation Contribution (+/-): 0.2934 % / 1.5740 % ||T1||/||T2|| : 7.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690410 | | 3 2 | 1 1 | 9 | | -0.690410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028148 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.040392 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.040392 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027331 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= 0.569159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450109 12.248092 2 0.569171 15.487939 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.700809569559510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7703 % Double Excitation Contribution (+/-): 0.2437 % / 98.9860 % ||T1||/||T2|| : 0.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.040870 | | 2 3 | 2 1 | 20 | | 0.042493 | | 3 2 | 1 1 | 9 | | 0.040870 | | 3 2 | 2 1 | 10 | | -0.042493 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.942859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.017553 Printed all double excitations greater than 0.199228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4583 % Double Excitation Contribution (+/-): 0.2612 % / 1.2805 % ||T1||/||T2|| : 7.9915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689456 | | 3 2 | 1 1 | 9 | | 0.689456 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.039290 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.039290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024833 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456901 12.432906 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456540 12.423082 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456559 12.423603 Converged root to diff. -0.000019 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.813421863963811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8635 % Double Excitation Contribution (+/-): 0.2489 % / 98.8876 % ||T1||/||T2|| : 0.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.044741 | | 2 3 | 2 1 | 20 | | 0.043924 | | 3 2 | 1 1 | 9 | | 0.044741 | | 3 2 | 2 1 | 10 | | -0.043924 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.940940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.018585 Printed all double excitations greater than 0.199135 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0251664870 Total MP2 energy: -460.2366913058 Total CC2 energy: -460.2380703456 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3294157 | 8.96386 | 72298.386 | 96.93 | | ^1A1 | 2 | 0.5844932 | 15.90487 | 128281.424 | 96.16 | | ^1A1 | 3 | 0.6320285 | 17.19837 | 138714.231 | 94.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1496181 | 4.07132 | 32837.374 | 99.56 | | ^3A1 | 2 | 0.5385060 | 14.65349 | 118188.409 | 99.31 | | ^3A1 | 3 | 0.5453636 | 14.84010 | 119693.479 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1514104 | 4.12009 | 33230.743 | 94.66 | | ^1B1 | 2 | 0.4814361 | 13.10054 | 105663.017 | 94.33 | | ^1B1 | 3 | 0.5405172 | 14.70822 | 118629.806 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1334280 | 3.63076 | 29284.067 | 98.73 | | ^3B1 | 2 | 0.4681149 | 12.73806 | 102739.350 | 98.31 | | ^3B1 | 3 | 0.5234796 | 14.24460 | 114890.491 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1514104 | 4.12009 | 33230.743 | 94.66 | | ^1B2 | 2 | 0.4814361 | 13.10054 | 105663.017 | 94.33 | | ^1B2 | 3 | 0.5405172 | 14.70822 | 118629.806 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1334280 | 3.63076 | 29284.067 | 98.73 | | ^3B2 | 2 | 0.4681149 | 12.73806 | 102739.350 | 98.31 | | ^3B2 | 3 | 0.5234796 | 14.24460 | 114890.491 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5944736 | 16.17645 | 130471.873 | 96.79 | | ^1A2 | 2 | 0.5961226 | 16.22132 | 130833.776 | 96.90 | | ^1A2 | 3 | 0.6596826 | 17.95088 | 144783.588 | 97.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5742627 | 15.62648 | 126036.091 | 99.10 | | ^3A2 | 2 | 0.5981947 | 16.27770 | 131288.550 | 98.96 | | ^3A2 | 3 | 0.6324608 | 17.21013 | 138809.092 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9086546567 2 ^1A1 -459.6535771668 3 ^1A1 -459.6060417973 1 ^3A1 -460.0884522604 2 ^3A1 -459.6995643283 3 ^3A1 -459.6927067221 1 ^1B1 -460.0866599397 2 ^1B1 -459.7566342117 3 ^1B1 -459.6975531715 1 ^3B1 -460.1046423159 2 ^3B1 -459.7699554181 3 ^3B1 -459.7145907475 1 ^1B2 -460.0866599397 2 ^1B2 -459.7566342117 3 ^1B2 -459.6975531715 1 ^3B2 -460.1046423159 2 ^3B2 -459.7699554181 3 ^3B2 -459.7145907475 1 ^1A2 -459.6435967478 2 ^1A2 -459.6419477935 3 ^1A2 -459.5783877735 1 ^3A2 -459.6638076550 2 ^3A2 -459.6398756893 3 ^3A2 -459.6056095818 Total SCF energy: -460.0251664870 Total RSTAR energy: -460.2380703456 Total CCSD energy: -460.2602502862 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3273005 | 8.90630 | 71834.146 | 93.44 | | ^1A1 | 2 | 0.5414006 | 14.73226 | 118823.695 | 54.41 | | ^1A1 | 3 | 0.5751677 | 15.65111 | 126234.709 | 84.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1511407 | 4.11275 | 33171.544 | 99.40 | | ^3A1 | 2 | 0.5371481 | 14.61654 | 117890.387 | 98.50 | | ^3A1 | 3 | 0.5421853 | 14.75361 | 118995.920 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1422962 | 3.87208 | 31230.399 | 88.55 | | ^1B1 | 2 | 0.4801706 | 13.06611 | 105385.270 | 89.55 | | ^1B1 | 3 | 0.5383374 | 14.64891 | 118151.401 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1283726 | 3.49320 | 28174.533 | 97.42 | | ^3B1 | 2 | 0.4641279 | 12.62956 | 101864.303 | 95.36 | | ^3B1 | 3 | 0.5221094 | 14.20732 | 114589.763 | 80.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1422962 | 3.87208 | 31230.399 | 88.55 | | ^1B2 | 2 | 0.4801706 | 13.06611 | 105385.270 | 89.55 | | ^1B2 | 3 | 0.5383374 | 14.64891 | 118151.401 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1283726 | 3.49320 | 28174.533 | 97.42 | | ^3B2 | 2 | 0.4641279 | 12.62956 | 101864.303 | 95.36 | | ^3B2 | 3 | 0.5221094 | 14.20732 | 114589.763 | 80.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5889002 | 16.02479 | 129248.659 | 93.89 | | ^1A2 | 2 | 0.5904736 | 16.06760 | 129593.966 | 95.19 | | ^1A2 | 3 | 0.6122066 | 16.65899 | 134363.819 | 6.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5592347 | 15.21755 | 122737.823 | 11.98 | | ^3A2 | 2 | 0.5707082 | 15.52976 | 125255.968 | 98.79 | | ^3A2 | 3 | 0.5928901 | 16.13336 | 130124.343 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9329498315 2 ^1A1 -459.7188496892 3 ^1A1 -459.6850826282 1 ^3A1 -460.1091096077 2 ^3A1 -459.7231021558 3 ^3A1 -459.7180649746 1 ^1B1 -460.1179541171 2 ^1B1 -459.7800796624 3 ^1B1 -459.7219128858 1 ^3B1 -460.1318776684 2 ^3B1 -459.7961223667 3 ^3B1 -459.7381409042 1 ^1B2 -460.1179541171 2 ^1B2 -459.7800796624 3 ^1B2 -459.7219128858 1 ^3B2 -460.1318776684 2 ^3B2 -459.7961223667 3 ^3B2 -459.7381409042 1 ^1A2 -459.6713500612 2 ^1A2 -459.6697767236 3 ^1A2 -459.6480436744 1 ^3A2 -459.7010156113 2 ^3A2 -459.6895420988 3 ^3A2 -459.6673601497 Total SCF energy: -460.0251664870 Total RSTAR energy: -460.2602502862 Total CC3 energy: -460.2699808767 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3218535 | 8.75808 | 70638.672 | 92.10 | | ^1A1 | 2 | 0.4967822 | 13.51813 | 109031.099 | 34.83 | | ^1A1 | 3 | 0.5629661 | 15.31909 | 123556.777 | 67.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1531974 | 4.16871 | 33622.948 | 99.33 | | ^3A1 | 2 | 0.5334505 | 14.51593 | 117078.850 | 96.96 | | ^3A1 | 3 | 0.5405705 | 14.70967 | 118641.519 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1349334 | 3.67173 | 29614.466 | 85.59 | | ^1B1 | 2 | 0.4721703 | 12.84841 | 103629.398 | 78.39 | | ^1B1 | 3 | 0.5141814 | 13.99159 | 112849.767 | 23.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1232452 | 3.35367 | 27049.198 | 96.73 | | ^3B1 | 2 | 0.4461586 | 12.14059 | 97920.491 | 72.27 | | ^3B1 | 3 | 0.4788906 | 13.03127 | 105104.326 | 84.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1349334 | 3.67173 | 29614.466 | 85.59 | | ^1B2 | 2 | 0.4721703 | 12.84841 | 103629.398 | 78.39 | | ^1B2 | 3 | 0.5141814 | 13.99159 | 112849.767 | 23.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1232452 | 3.35367 | 27049.198 | 96.73 | | ^3B2 | 2 | 0.4461586 | 12.14059 | 97920.491 | 72.27 | | ^3B2 | 3 | 0.4788906 | 13.03127 | 105104.326 | 84.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5060309 | 13.76980 | 111060.948 | 0.47 | | ^1A2 | 2 | 0.5875351 | 15.98764 | 128949.057 | 93.64 | | ^1A2 | 3 | 0.5884737 | 16.01318 | 129155.050 | 93.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4565590 | 12.42360 | 100203.120 | 0.86 | | ^3A2 | 2 | 0.5691713 | 15.48794 | 124918.662 | 98.46 | | ^3A2 | 3 | 0.5907784 | 16.07590 | 129660.867 | 98.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9481274017 2 ^1A1 -459.7731986321 3 ^1A1 -459.7070147708 1 ^3A1 -460.1167834518 2 ^3A1 -459.7365303784 3 ^3A1 -459.7294103361 1 ^1B1 -460.1350474389 2 ^1B1 -459.7978105935 3 ^1B1 -459.7557995021 1 ^3B1 -460.1467356590 2 ^3B1 -459.8238222868 3 ^3B1 -459.7910903252 1 ^1B2 -460.1350474389 2 ^1B2 -459.7978105935 3 ^1B2 -459.7557995021 1 ^3B2 -460.1467356590 2 ^3B2 -459.8238222868 3 ^3B2 -459.7910903252 1 ^1A2 -459.7639499578 2 ^1A2 -459.6824457357 3 ^1A2 -459.6815071651 1 ^3A2 -459.8134218640 2 ^3A2 -459.7008095696 3 ^3A2 -459.6792024914 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1441.621 398.357 Date and time (Linux) : Thu Jan 16 08:52:15 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 2 seconds Total wall time used in DALTON: 6 minutes 39 seconds Date and time (Linux) : Thu Jan 16 08:52:15 2020 Host name : nazare094.cluster