************************************************************************ *************** 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 08:39:33 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 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.07843720 Isotope 1 1 : 0.00000000 0.00000000 -2.72156280 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.7215627969 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.150621 0.000000 1.000000 0.000000 IC 2.150621 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 234992.18 MHz ( 7.838495 cm-1) @ Nuclear repulsion energy : 6.071428571429 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 -1.38813034 -3.52827518 -11.76905917 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.26 seconds Total CPU time used in HERMIT: 0.30 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 -104.884288 -10.685276 -8.072520 -2.445829 -0.685549 -0.301842 -0.222224 -0.158249 -0.020371 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 08:39:33 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 -460.015084194 1.24D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003906 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.080851936 2.49D-01 -6.58D-02 5 2 2 0 Virial theorem: -V/T = 1.999837 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.085482038 7.04D-02 -4.63D-03 5 2 2 0 Virial theorem: -V/T = 2.000877 @ MULPOP H 0.16; Cl -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.086015250 2.00D-02 -5.33D-04 5 2 2 0 Virial theorem: -V/T = 2.000572 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.086096452 4.87D-03 -8.12D-05 5 2 2 0 Virial theorem: -V/T = 2.000605 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.086101095 1.31D-03 -4.64D-06 5 2 2 0 Virial theorem: -V/T = 2.000607 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.086101327 1.91D-04 -2.33D-07 5 2 2 0 Virial theorem: -V/T = 2.000610 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 8 -460.086101334 3.83D-05 -6.36D-09 5 2 2 0 Virial theorem: -V/T = 2.000609 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 9 -460.086101334 4.07D-06 -2.11D-10 5 2 2 0 Virial theorem: -V/T = 2.000610 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 10 -460.086101334 5.95D-07 -1.42D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.086101333928 5.95D-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 -104.85828935 -10.57803119 -8.04472147 -1.08536100 -0.58018245 0.07758218 0.30747596 0.37361475 0.51681437 0.66247397 0.84001598 1.38237900 1.46708825 1.77182895 1.96336517 2.23740884 2.24805270 2.36410621 2.97624766 3.46932392 4.13610585 4.52658534 4.71010209 4.90062164 5.93553938 2 B1 -8.04300799 -0.47088709 0.43437136 0.56551736 1.00328918 1.73287987 2.22819602 2.41216746 2.46817465 3.85397263 4.10801102 4.36513645 3 B2 -8.04300799 -0.47088709 0.43437136 0.56551736 1.00328918 1.73287987 2.22819602 2.41216746 2.46817465 3.85397263 4.10801102 4.36513645 4 A2 0.66247397 2.23740884 2.36410621 3.46932392 E(LUMO) : 0.07758218 au (symmetry 1) - E(HOMO) : -0.47088709 au (symmetry 2) ------------------------------------------ gap : 0.54846928 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.086101333928 @ Nuclear repulsion: 6.071428571429 @ Electronic energy: -466.157529905357 @ Final gradient norm: 0.000000595349 Date and time (Linux) : Thu Jan 16 08:39:33 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 0.0005 0.0011 -0.2413 -0.5914 -0.5554 0.0383 2 H :s 0.0000 0.0001 -0.0010 0.0475 0.0152 0.2244 -1.6733 3 H :s 0.0000 0.0002 -0.0003 0.0759 0.1153 -1.2397 1.3216 4 H :pz 0.0000 0.0001 0.0001 -0.0073 -0.0086 0.0154 -0.0088 5 H :pz 0.0000 0.0002 -0.0004 -0.0158 -0.0331 -0.0072 0.0519 6 H :dxx -0.0000 -0.0000 0.0000 -0.0003 0.0016 -0.0118 0.0697 7 H :dyy -0.0000 -0.0000 0.0000 -0.0003 0.0016 -0.0118 0.0697 8 H :dzz 0.0000 0.0000 -0.0001 -0.0027 -0.0020 -0.0143 0.0702 9 Cl :s -1.0000 -0.0007 -0.0001 0.0013 -0.0013 -0.0120 0.0004 10 Cl :s 0.0001 0.9947 -0.0041 0.0136 -0.0023 -0.0703 0.0200 11 Cl :s 0.0004 -0.0117 0.0024 -0.9246 0.2236 0.1128 0.0577 12 Cl :s -0.0000 0.0048 0.0010 -0.0041 -0.0042 -0.0988 -0.2020 13 Cl :s -0.0002 -0.0025 -0.0007 0.0048 0.1342 1.1611 0.5517 14 Cl :pz 0.0000 -0.0043 -1.0065 -0.0047 -0.0185 0.1427 0.1270 15 Cl :pz -0.0001 -0.0020 -0.0247 0.0391 0.7032 -0.0097 0.2504 16 Cl :pz -0.0000 0.0001 0.0087 0.0004 0.0125 -0.2071 -0.1889 17 Cl :pz 0.0000 0.0012 0.0112 -0.0087 -0.0435 -0.8248 -0.4580 18 Cl :dxx -0.0001 0.0011 -0.0005 -0.0006 0.0080 -0.0017 -0.0102 19 Cl :dyy -0.0001 0.0011 -0.0005 -0.0006 0.0080 -0.0017 -0.0102 20 Cl :dzz -0.0001 0.0016 -0.0001 -0.0074 -0.0202 -0.0317 -0.0788 21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0009 -0.0839 -0.0910 22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0009 -0.0839 -0.0910 23 Cl :dzz -0.0000 0.0017 0.0000 -0.0070 -0.0311 -0.1052 -0.2514 24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0011 -0.0019 -0.0235 -0.0244 25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0011 -0.0019 -0.0235 -0.0244 26 Cl :fzzz 0.0000 0.0002 0.0018 0.0017 0.0052 -0.0244 -0.0172 Orbital 8 9 10 11 12 13 14 1 H :s -0.0772 -0.3590 0.0000 -0.4016 1.6477 0.4134 4.7262 2 H :s 0.3011 -0.0862 -0.0000 1.3485 -0.0720 0.1563 -5.2557 3 H :s -0.6061 2.0838 -0.0000 -0.1731 0.8100 -0.4677 -1.5910 4 H :pz -0.0016 -0.0324 -0.0000 0.0236 -0.1236 -0.0137 0.1132 5 H :pz 0.0924 0.2489 -0.0000 -0.5469 2.0632 0.3761 -0.5250 6 H :dxx -0.0098 0.0030 -0.0050 -0.0558 0.0732 0.0139 0.3062 7 H :dyy -0.0098 0.0030 0.0050 -0.0558 0.0732 0.0139 0.3062 8 H :dzz -0.0130 0.0187 -0.0000 -0.0462 0.1315 0.0477 0.3636 9 Cl :s -0.0200 0.0524 0.0000 0.0079 -0.0002 0.2133 0.0108 10 Cl :s -0.0478 0.3080 0.0000 0.0284 -0.0775 1.8003 0.0932 11 Cl :s -0.3472 0.7903 0.0000 0.0510 -0.4570 4.8820 0.2765 12 Cl :s -1.3350 0.9810 -0.0000 0.3828 0.6724 -2.5721 -0.2926 13 Cl :s 5.8465 -5.8047 -0.0000 -1.5616 -3.8478 4.5988 1.3207 14 Cl :pz -0.5041 -1.0981 -0.0000 -0.6632 0.5146 -0.3239 2.3968 15 Cl :pz -2.0643 -4.3745 -0.0000 -2.3524 2.1660 -0.8501 7.5412 16 Cl :pz 0.7076 1.5262 0.0000 0.9406 -0.6460 0.5450 -3.7790 17 Cl :pz 1.2884 3.7712 0.0000 1.5887 0.4055 0.3469 -3.8591 18 Cl :dxx -0.2140 0.1274 -0.0819 0.1150 0.1250 -0.4851 -0.0838 19 Cl :dyy -0.2140 0.1274 0.0819 0.1150 0.1250 -0.4851 -0.0838 20 Cl :dzz -0.2124 0.1601 -0.0000 -0.0561 0.0982 -0.4409 0.0740 21 Cl :dxx -0.9736 0.7833 -0.4464 0.5109 0.7914 -1.7944 -0.2258 22 Cl :dyy -0.9736 0.7833 0.4464 0.5109 0.7914 -1.7944 -0.2258 23 Cl :dzz -1.0207 0.7274 -0.0000 -0.1080 -0.3601 -2.0468 -0.1326 24 Cl :fxxz 0.0786 0.1579 0.0031 0.1115 -0.0355 0.0865 -0.3905 25 Cl :fyyz 0.0786 0.1579 -0.0031 0.1115 -0.0355 0.0865 -0.3905 26 Cl :fzzz 0.0822 0.1729 0.0000 0.0858 -0.0145 0.0852 -0.5192 Orbital 15 1 H :s 4.7517 2 H :s -7.0269 3 H :s -0.9820 4 H :pz 0.0437 5 H :pz -1.8156 6 H :dxx 0.3225 7 H :dyy 0.3225 8 H :dzz 0.3113 9 Cl :s -0.0204 10 Cl :s -0.1903 11 Cl :s -0.5625 12 Cl :s 0.6253 13 Cl :s -1.0054 14 Cl :pz -4.2813 15 Cl :pz -14.0493 16 Cl :pz 6.3854 17 Cl :pz 5.4020 18 Cl :dxx 0.0437 19 Cl :dyy 0.0437 20 Cl :dzz 0.1635 21 Cl :dxx 0.3511 22 Cl :dyy 0.3511 23 Cl :dzz 1.2603 24 Cl :fxxz 0.6619 25 Cl :fyyz 0.6619 26 Cl :fzzz 0.6875 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0033 -0.0004 0.0397 -0.0909 0.0161 0.0522 2 H :px -0.0000 -0.0214 -0.0367 -0.5039 1.1134 -0.0734 0.0831 3 H :dxz 0.0000 -0.0030 -0.0021 0.0019 -0.0077 -0.0064 0.1403 4 Cl :px -1.0057 0.0099 1.2904 -0.0957 0.0792 3.8718 -0.0561 5 Cl :px -0.0175 -0.9401 5.0742 -0.3159 0.2294 12.2266 -0.2114 6 Cl :px 0.0084 -0.0146 -1.8083 0.1344 -0.1104 -5.9788 0.0825 7 Cl :px 0.0084 -0.0428 -3.3847 0.3763 -0.4761 -5.3849 0.0643 8 Cl :dxz 0.0005 0.0033 0.0027 0.1426 0.1306 0.0032 -1.0789 9 Cl :dxz -0.0002 0.0097 0.0275 0.6270 0.7430 -0.0297 0.8425 10 Cl :fxxx 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581 11 Cl :fxyy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581 12 Cl :fxzz 0.0012 -0.0054 -0.1996 0.0132 0.0051 -0.7168 0.2875 Orbital 8 9 10 11 12 1 H :px 0.0000 0.0941 1.1567 -0.5686 0.0949 2 H :px -0.0000 -0.4319 -0.5741 0.7451 -0.1114 3 H :dxz -0.0000 0.2120 0.3980 1.0084 -0.2081 4 Cl :px 0.0000 -0.0582 -0.3863 -0.9283 -2.8556 5 Cl :px 0.0000 -0.2420 -1.3443 -3.5675 -11.8802 6 Cl :px -0.0000 0.0742 0.5757 1.2771 3.5808 7 Cl :px -0.0000 0.2357 0.6709 1.3114 4.8173 8 Cl :dxz 0.0000 0.6415 -0.0044 -0.1027 0.0116 9 Cl :dxz -0.0000 -0.5720 0.0550 0.5141 -0.0852 10 Cl :fxxx -0.2041 -0.1140 0.1264 0.3413 1.0212 11 Cl :fxyy 0.6124 -0.1140 0.1264 0.3413 1.0212 12 Cl :fxzz -0.0000 0.5266 -0.1009 -0.0856 1.0947 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0033 -0.0004 0.0397 -0.0909 0.0161 0.0522 2 H :py -0.0000 -0.0214 -0.0367 -0.5039 1.1134 -0.0734 0.0831 3 H :dyz 0.0000 -0.0030 -0.0021 0.0019 -0.0077 -0.0064 0.1403 4 Cl :py -1.0057 0.0099 1.2904 -0.0957 0.0792 3.8718 -0.0561 5 Cl :py -0.0175 -0.9401 5.0742 -0.3159 0.2294 12.2266 -0.2114 6 Cl :py 0.0084 -0.0146 -1.8083 0.1344 -0.1104 -5.9788 0.0825 7 Cl :py 0.0084 -0.0428 -3.3847 0.3763 -0.4761 -5.3849 0.0643 8 Cl :dyz 0.0005 0.0033 0.0027 0.1426 0.1306 0.0032 -1.0789 9 Cl :dyz -0.0002 0.0097 0.0275 0.6270 0.7430 -0.0297 0.8425 10 Cl :fxxy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581 11 Cl :fyyy 0.0013 -0.0007 -0.2023 0.0138 -0.0146 -0.7091 -0.0581 12 Cl :fyzz 0.0012 -0.0054 -0.1996 0.0132 0.0051 -0.7168 0.2875 Orbital 8 9 10 11 12 1 H :py 0.0000 0.0941 1.1567 -0.5686 0.0949 2 H :py -0.0000 -0.4319 -0.5741 0.7451 -0.1114 3 H :dyz -0.0000 0.2120 0.3980 1.0084 -0.2081 4 Cl :py 0.0000 -0.0582 -0.3863 -0.9283 -2.8556 5 Cl :py 0.0000 -0.2420 -1.3443 -3.5675 -11.8802 6 Cl :py -0.0000 0.0742 0.5757 1.2771 3.5808 7 Cl :py -0.0000 0.2357 0.6709 1.3114 4.8173 8 Cl :dyz 0.0000 0.6415 -0.0044 -0.1027 0.0116 9 Cl :dyz -0.0000 -0.5720 0.0550 0.5141 -0.0852 10 Cl :fxxy 0.6124 -0.1140 0.1264 0.3413 1.0212 11 Cl :fyyy -0.2041 -0.1140 0.1264 0.3413 1.0212 12 Cl :fyzz 0.0000 0.5266 -0.1009 -0.0856 1.0947 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0101 0.0454 -0.1608 0.9943 2 Cl :dxy 0.1638 -1.2319 -0.0639 0.0920 3 Cl :dxy 0.8927 0.8623 0.0653 -0.1454 4 Cl :fxyz -0.0062 -0.0357 0.9708 0.2559 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 08:39:33 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 -104.8583 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5780 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0447 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0430 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0430 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 : -460.2924311798915937 Iter. 1: Coupled cluster CC2 energy : -460.2924062401075957 Iter. 2: Coupled cluster CC2 energy : -460.2931492589033837 Iter. 3: Coupled cluster CC2 energy : -460.2932332862011435 Iter. 4: Coupled cluster CC2 energy : -460.2932294657836110 Iter. 5: Coupled cluster CC2 energy : -460.2932288638898513 Iter. 6: Coupled cluster CC2 energy : -460.2932291103763305 Iter. 7: Coupled cluster CC2 energy : -460.2932291058188525 CC2 energy converged to within 0.10D-07 is -460.293229105819 Final 2-norm of the CC vector function: 2.85266595D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0861013339 Total MP2 energy: -460.2924311799 Total CC2 energy: -460.2932291058 +--------------------------------------------+ ! 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. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4116050749 11.2003438350 2 0.6030349554 16.4094158627 3 0.6125035677 16.6670699114 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.881624030951343 @@ 1 2 -459.690194150444938 @@ 1 3 -459.680725538089973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1047 % Double Excitation Contribution : 2.8953 % ||T1||/||T2|| : 5.7913 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 | | 0.957294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.036745 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.053746 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.041936 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.035914 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.039019 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.039019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6419 % Double Excitation Contribution : 2.3581 % ||T1||/||T2|| : 6.4348 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 | | 0.689268 | | 3 3 | 1 1 | 53 | | -0.689263 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041253 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9115 % Double Excitation Contribution : 3.0885 % ||T1||/||T2|| : 5.6016 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 | | 0.865051 | | 1 1 | 3 2 | 24 | | 0.227004 | | 2 2 | 2 1 | 44 | | -0.256280 | | 3 3 | 2 1 | 54 | | -0.256287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.044987 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.050126 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.036417 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.036417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035148 -------------------------- 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. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2793290219 7.6009293356 2 0.5524651899 15.0333425461 3 0.5596519586 15.2289044685 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.013900083931617 @@ 1 2 -459.740763915877153 @@ 1 3 -459.733577147249264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4716 % Double Excitation Contribution (+/-): 0.1428 % / 0.3856 % ||T1||/||T2|| : 13.7204 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 | | 0.933522 | | 1 1 | 2 2 | 23 | | 0.281749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015779 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018251 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.016559 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.016559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4238 % Double Excitation Contribution (+/-): 0.2082 % / 0.3680 % ||T1||/||T2|| : 13.1354 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 | | 0.663477 | | 3 3 | 1 1 | 53 | | 0.663448 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.016785 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.016778 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3163 % Double Excitation Contribution (+/-): 0.1980 % / 0.4857 % ||T1||/||T2|| : 12.0529 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 | | -0.255997 | | 1 1 | 2 2 | 23 | | 0.877436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.019154 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017004 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.017148 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017005 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.017148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9149 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016537 ******************************************************************************* -------------------------- 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 0.2378664238 6.4726746486 2 0.4788789467 13.0309590091 3 0.5536195737 15.0647549253 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.055362682022349 @@ 2 2 -459.814350159103640 @@ 2 3 -459.739609532147995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2070 % Double Excitation Contribution : 3.7930 % ||T1||/||T2|| : 5.0363 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 | | 0.954351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.093206 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.039521 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1320 % Double Excitation Contribution : 3.8680 % ||T1||/||T2|| : 4.9853 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 | | 0.940806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.082934 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.049574 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.069530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.196094 Printed all double excitations greater than 0.039334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9357 % Double Excitation Contribution : 3.0643 % ||T1||/||T2|| : 5.6244 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 | | 0.964241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067754 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.036549 | | 1 1 2 1 | 18 10 1 2 | 38 31 | 1388 | -0.035244 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048332 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.036549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035010 ******************************************************************************* -------------------------- 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 0.2154162881 5.8617753792 2 0.4593165401 12.4986388480 3 0.5368053179 14.6072157519 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.077812817767835 @@ 2 2 -459.833912565670005 @@ 2 3 -459.756423787899109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.2086 % / 0.7651 % ||T1||/||T2|| : 10.0848 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 | | 0.957203 | | 1 2 | 2 1 | 22 | | 0.214255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.039016 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8627 % Double Excitation Contribution (+/-): 0.3371 % / 0.8003 % ||T1||/||T2|| : 9.3234 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 | | 0.924183 | | 1 2 | 3 1 | 23 | | 0.263930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.035470 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.038114 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.023712 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0572 % Double Excitation Contribution (+/-): 0.2635 % / 0.6793 % ||T1||/||T2|| : 10.2502 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 | | -0.244286 | | 1 2 | 3 1 | 23 | | 0.954152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.020551 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.020300 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025658 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019420 ******************************************************************************* -------------------------- 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 0.2378664238 6.4726746486 2 0.4788789467 13.0309590091 3 0.5536195737 15.0647549253 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.055362682022349 @@ 3 2 -459.814350159103640 @@ 3 3 -459.739609532147995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2070 % Double Excitation Contribution : 3.7930 % ||T1||/||T2|| : 5.0363 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 | | 0.954351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045947 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.093206 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.039521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1320 % Double Excitation Contribution : 3.8680 % ||T1||/||T2|| : 4.9853 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 | | 0.940806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.049574 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.082934 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.069530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.196094 Printed all double excitations greater than 0.039334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9357 % Double Excitation Contribution : 3.0643 % ||T1||/||T2|| : 5.6244 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 | | 0.964241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 16 2 2 | 16 37 | 1636 | -0.035244 | | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.036549 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048332 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067754 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.036549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035010 ******************************************************************************* -------------------------- 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 0.2154162881 5.8617753792 2 0.4593165401 12.4986388480 3 0.5368053179 14.6072157519 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.077812817767835 @@ 3 2 -459.833912565670005 @@ 3 3 -459.756423787899053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.2086 % / 0.7651 % ||T1||/||T2|| : 10.0848 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 | | 0.957203 | | 1 3 | 2 1 | 26 | | 0.214255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025513 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.039016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8627 % Double Excitation Contribution (+/-): 0.3371 % / 0.8003 % ||T1||/||T2|| : 9.3234 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 | | 0.924183 | | 1 3 | 3 1 | 27 | | 0.263930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.023712 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.035470 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.038114 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0572 % Double Excitation Contribution (+/-): 0.2635 % / 0.6793 % ||T1||/||T2|| : 10.2502 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 | | -0.244286 | | 1 3 | 3 1 | 27 | | 0.954152 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.020551 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.020300 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023625 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019420 ******************************************************************************* -------------------------- 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. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6030351256 16.4094204937 2 0.6048685749 16.4593111889 3 0.6496524028 17.6779411367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.690193980261085 @@ 4 2 -459.688360530891600 @@ 4 3 -459.643576702976986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2375 % Double Excitation Contribution : 2.7625 % ||T1||/||T2|| : 5.9329 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 | | 0.687849 | | 3 2 | 1 1 | 9 | | 0.687825 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044383 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037945 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037945 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3586 % Double Excitation Contribution : 2.6414 % ||T1||/||T2|| : 6.0711 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 | | -0.681969 | | 3 2 | 1 1 | 9 | | 0.681977 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.035610 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.035610 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.035609 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.035609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4188 % Double Excitation Contribution : 2.5812 % ||T1||/||T2|| : 6.1434 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 | | 0.680177 | | 3 2 | 2 1 | 10 | | -0.680207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009453 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.007447 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009454 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011140 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.007447 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011137 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.009090 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.012488 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009209 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031329 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.013388 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.006553 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031328 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006553 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.013769 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.013769 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031326 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006552 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.013769 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.009089 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009209 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.012487 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031325 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.013387 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.006553 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.013769 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.020235 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.006835 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008677 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.020234 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.006835 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008677 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.007012 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.006565 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.006565 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.020233 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.020233 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.006835 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.006835 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008677 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008677 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.007012 | | 1 1 3 2 | 9 9 1 1 | 33 29 | 1293 | 0.006565 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.007012 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.007012 | | 1 1 3 2 | 1 17 1 1 | 25 37 | 1645 | -0.006565 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.007884 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009508 | | 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | -0.007606 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.017300 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.008748 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.007884 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.011140 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.010452 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.012168 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.017299 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.007528 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009508 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022890 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010449 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.007859 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.011019 | | 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | 0.007208 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.007310 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.008545 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.011019 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009509 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.017299 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.007884 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008882 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.008023 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.022365 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015009 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.006803 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011441 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.007936 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.007009 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.013768 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010449 | | 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | -0.007071 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.011019 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.026474 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015481 | | 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | -0.009481 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.008290 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.011019 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.006943 | | 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | -0.007176 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.009527 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.007528 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009509 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008881 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.008022 | | 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | 0.007604 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.017298 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.008748 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.007935 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.007884 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.007858 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.011018 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.007009 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.026473 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015480 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.011139 | | 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | 0.009480 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.008289 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.007309 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.008545 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.013767 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010449 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.022362 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015008 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.006803 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011440 | | 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | 0.007070 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.011018 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022889 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010449 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.010451 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.012167 | | 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | -0.007208 | | 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | 0.007176 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.011019 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.011018 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.006943 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.009526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.006427 ******************************************************************************* -------------------------- 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. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5821525513 15.8411767414 2 0.6068356297 16.5128374719 3 0.6221962489 16.9308211837 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.711076554547674 @@ 4 2 -459.686393476123612 @@ 4 3 -459.671032856885120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2648 % Double Excitation Contribution (+/-): 0.1958 % / 0.5394 % ||T1||/||T2|| : 11.6200 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 | | 0.683909 | | 3 2 | 1 1 | 9 | | 0.683905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009697 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.003939 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005479 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.003939 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005479 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009697 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004672 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.005517 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.003806 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006823 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.010973 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.006023 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007814 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.013960 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.004273 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.003781 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007814 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.013960 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.003780 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.004273 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004671 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.003807 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.005517 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006823 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.010973 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.006023 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006505 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.004956 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.004191 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006300 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012797 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.009810 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005598 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.003921 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.004192 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.009810 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006505 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.003921 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.004277 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.004277 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016570 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004904 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004900 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.006246 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.008080 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004860 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | 0.003475 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.010804 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.013631 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008213 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008350 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006318 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.008640 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005418 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.003998 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013426 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.010806 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.013633 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013427 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005215 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.004993 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (+) 2522 | -0.003434 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.007577 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004071 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006387 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.005521 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | -0.004711 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.004485 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.006246 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.008080 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004859 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | 0.003475 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008641 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005215 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.004994 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.005907 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.005871 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005366 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005275 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.007182 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005037 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005333 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003829 | | 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003787 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (+) 3142 | -0.003434 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.007576 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004071 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006387 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.005521 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | -0.004711 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.004485 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008213 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008350 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006318 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.008639 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016570 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005418 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.003998 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005275 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.007182 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005037 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005333 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003830 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008641 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004900 | | 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003787 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.005907 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.005871 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005365 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.003430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1446 % Double Excitation Contribution (+/-): 0.2027 % / 0.6526 % ||T1||/||T2|| : 10.7662 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 | | 0.690093 | | 3 2 | 1 1 | 9 | | -0.690092 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021321 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3196 % Double Excitation Contribution (+/-): 0.1787 % / 0.5017 % ||T1||/||T2|| : 12.0816 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 | | 0.678940 | | 3 2 | 2 1 | 10 | | 0.678997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004588 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003834 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004589 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005503 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003833 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005502 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.003790 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | 0.003918 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.003635 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.007011 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | 0.004531 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.008670 | | 1 2 3 1 | 2 2 1 1 | 26 2 | (-) 71 | 0.003332 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.005974 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014591 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | 0.003472 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.003881 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006296 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.005974 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014590 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006297 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.003795 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | -0.003919 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.007005 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | -0.004531 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.003636 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.008669 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | 0.003473 | | 3 1 1 2 | 2 10 1 1 | 2 30 | (-) 1307 | -0.003331 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.003881 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004900 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.009316 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.010275 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.003465 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.004121 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004457 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.003596 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004435 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004268 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.010271 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004897 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.003463 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004459 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | 0.003467 | | 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003313 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004267 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | -0.003891 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | 0.003467 | | 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003312 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003791 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004434 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004448 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003663 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006667 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008570 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | 0.004305 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | -0.003918 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | -0.005163 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005121 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004705 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003753 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.004078 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005846 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.011444 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004054 | | 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | -0.003356 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.003984 | | 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | 0.003651 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003495 | | 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003544 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.004079 | | 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | -0.003379 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004244 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003884 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | -0.013778 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010293 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007727 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.007016 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.005885 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.005376 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.003438 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.003888 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.006567 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004566 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004284 | | 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003423 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005494 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.007864 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.012203 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004847 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007140 | | 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003455 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003883 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003450 | | 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | -0.003464 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003566 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003755 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004447 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004244 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003885 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003663 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006666 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008569 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | 0.004305 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.003438 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.003888 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | 0.003918 | | 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | -0.003355 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.003983 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.007863 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.012202 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004846 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007139 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | -0.005163 | | 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003455 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003883 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003494 | | 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003544 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005846 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.006567 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004567 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | -0.013771 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010289 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007725 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.007016 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.005888 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.005376 | | 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003422 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005493 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.011444 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004055 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | 0.003380 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005122 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004283 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004705 | | 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | 0.003650 | | 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | -0.003463 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003449 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 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 : -460.2932291058188525 Iter. 1: Coupled cluster CCSD energy : -460.3081910663737517 Iter. 2: Coupled cluster CCSD energy : -460.3132754486695717 Iter. 3: Coupled cluster CCSD energy : -460.3132679143151904 Iter. 4: Coupled cluster CCSD energy : -460.3132936082888591 Iter. 5: Coupled cluster CCSD energy : -460.3132946169028514 Iter. 6: Coupled cluster CCSD energy : -460.3132951501281127 Iter. 7: Coupled cluster CCSD energy : -460.3132955345374171 Iter. 8: Coupled cluster CCSD energy : -460.3132954781291346 Iter. 9: Coupled cluster CCSD energy : -460.3132954480469152 Iter. 10: Coupled cluster CCSD energy : -460.3132954368710443 Iter. 11: Coupled cluster CCSD energy : -460.3132954363666727 CCSD energy converged to within 0.10D-07 is -460.313295436367 Final 2-norm of the CC vector function: 1.81636533D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0861013339 Total RSTAR energy: -460.2932291058 Total CCSD energy: -460.3132954364 +--------------------------------------------+ ! 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 0.4089001954 11.1267403197 2 0.5973476501 16.2546564131 3 0.6069795013 16.5167524177 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.904395240999918 @@ 1 2 -459.715947786292816 @@ 1 3 -459.706315935056011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3696 % Double Excitation Contribution : 4.6304 % ||T1||/||T2|| : 4.5383 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 | | 0.945113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.085067 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051575 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.044242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195315 Printed all double excitations greater than 0.043037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2768 % Double Excitation Contribution : 3.7232 % ||T1||/||T2|| : 5.0852 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 | | 0.684212 | | 3 3 | 1 1 | 53 | | -0.684212 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.050220 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.050220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5205 % Double Excitation Contribution : 5.4795 % ||T1||/||T2|| : 4.1533 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 | | 0.850145 | | 1 1 | 3 2 | 24 | | 0.230573 | | 2 2 | 2 1 | 44 | | -0.260537 | | 3 3 | 2 1 | 54 | | -0.260538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.055791 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.095255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.194443 Printed all double excitations greater than 0.046817 -------------------------- 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 0.2776850574 7.5561947864 2 0.5499359171 14.9645175305 3 0.5574058648 15.1677851468 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.035610378960655 @@ 1 2 -459.763359519288088 @@ 1 3 -459.755889571609657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2550 % Double Excitation Contribution (+/-): 0.1499 % / 0.5952 % ||T1||/||T2|| : 11.5422 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 | | 0.931804 | | 1 1 | 2 2 | 23 | | 0.283649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018430 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.022850 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019167 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1898 % Double Excitation Contribution (+/-): 0.2365 % / 0.5737 % ||T1||/||T2|| : 11.0643 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 | | 0.657961 | | 3 3 | 1 1 | 53 | | 0.657954 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.021734 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.021734 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0363 % Double Excitation Contribution (+/-): 0.2014 % / 0.7623 % ||T1||/||T2|| : 10.1376 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 | | -0.255636 | | 1 1 | 2 2 | 23 | | 0.864824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.024893 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.019975 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.019684 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.019684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9028 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019633 ******************************************************************************* -------------------------- 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 0.2319510944 6.3117103482 2 0.4758329974 12.9480745125 3 0.5490953238 14.9416438244 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.081344341944259 @@ 2 2 -459.837462438951150 @@ 2 3 -459.764200112544358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4051 % Double Excitation Contribution : 6.5949 % ||T1||/||T2|| : 3.7634 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 | | 0.937098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.141836 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.060663 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.059139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193293 Printed all double excitations greater than 0.051361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6388 % Double Excitation Contribution : 5.3612 % ||T1||/||T2|| : 4.2015 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 | | 0.924687 | | 1 2 | 3 1 | 23 | | 0.201394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.100094 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.048530 | | 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | -0.046513 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5853 % Double Excitation Contribution : 4.4147 % ||T1||/||T2|| : 4.6531 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 | | 0.952460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.051332 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.080374 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.042733 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051751 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.042733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042022 ******************************************************************************* -------------------------- 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 0.2119699403 5.7679954869 2 0.4571423246 12.4394754327 3 0.5333789828 14.5139804313 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.101325496050833 @@ 2 2 -459.856153111789638 @@ 2 3 -459.779916453537624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.1733 % / 1.3357 % ||T1||/||T2|| : 8.0789 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 | | 0.952179 | | 1 2 | 2 1 | 22 | | 0.222757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.060274 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029190 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.028217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5996 % Double Excitation Contribution (+/-): 0.2829 % / 1.1176 % ||T1||/||T2|| : 8.3909 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 | | -0.200230 | | 1 2 | 2 1 | 22 | | 0.913648 | | 1 2 | 3 1 | 23 | | 0.286532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.030762 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.049250 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.025260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.2319 % / 1.0290 % ||T1||/||T2|| : 8.8493 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 | | -0.264967 | | 1 2 | 3 1 | 23 | | 0.945697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.034913 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030248 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 ******************************************************************************* -------------------------- 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 0.2319510944 6.3117103482 2 0.4758329974 12.9480745125 3 0.5490953238 14.9416438244 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.081344341944259 @@ 3 2 -459.837462438951150 @@ 3 3 -459.764200112544358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4051 % Double Excitation Contribution : 6.5949 % ||T1||/||T2|| : 3.7634 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 | | 0.937098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.059139 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.141836 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.060663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193293 Printed all double excitations greater than 0.051361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6388 % Double Excitation Contribution : 5.3612 % ||T1||/||T2|| : 4.2015 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 | | 0.924687 | | 1 3 | 3 1 | 27 | | 0.201394 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.100094 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.048530 | | 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | -0.046513 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5853 % Double Excitation Contribution : 4.4147 % ||T1||/||T2|| : 4.6531 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 | | 0.952460 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.042733 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.051332 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051751 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.080374 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.042733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042022 ******************************************************************************* -------------------------- 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 0.2119699403 5.7679954869 2 0.4571423246 12.4394754327 3 0.5333789828 14.5139804313 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.101325496050833 @@ 3 2 -459.856153111789638 @@ 3 3 -459.779916453537624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.1733 % / 1.3357 % ||T1||/||T2|| : 8.0789 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 | | 0.952179 | | 1 3 | 2 1 | 26 | | 0.222757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.028217 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.060274 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5996 % Double Excitation Contribution (+/-): 0.2829 % / 1.1176 % ||T1||/||T2|| : 8.3909 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 | | -0.200230 | | 1 3 | 2 1 | 26 | | 0.913648 | | 1 3 | 3 1 | 27 | | 0.286532 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.030762 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.049250 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.025260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7391 % Double Excitation Contribution (+/-): 0.2319 % / 1.0290 % ||T1||/||T2|| : 8.8493 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 | | -0.264967 | | 1 3 | 3 1 | 27 | | 0.945697 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.034913 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026499 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022458 ******************************************************************************* -------------------------- 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 0.5973478214 16.2546610738 2 0.5986858957 16.2910719302 3 0.6419886980 17.4694011211 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.715947615015352 @@ 4 2 -459.714609540622007 @@ 4 3 -459.671306738317412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6697 % Double Excitation Contribution : 4.3303 % ||T1||/||T2|| : 4.7003 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 | | 0.682049 | | 3 2 | 1 1 | 9 | | 0.682050 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.055870 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044251 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044251 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.055870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8624 % Double Excitation Contribution : 4.1376 % ||T1||/||T2|| : 4.8134 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 | | -0.675979 | | 3 2 | 1 1 | 9 | | 0.675978 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.041578 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.041578 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.041578 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.041578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6614 % Double Excitation Contribution : 4.3386 % ||T1||/||T2|| : 4.6956 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 | | 0.672720 | | 3 2 | 2 1 | 10 | | -0.672750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010449 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.008612 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010449 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011072 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.008612 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011070 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009375 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009375 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.012689 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.015393 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.014791 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.039669 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.018355 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009509 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.039669 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009509 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.009062 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.016937 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.009062 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.016937 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.039668 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.009061 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009508 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.016937 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.012689 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.014790 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.015392 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.039668 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009061 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.018354 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009508 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.016937 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.037795 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012688 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.015102 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.037795 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012687 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.015101 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.009292 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.037794 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.037794 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012687 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012687 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.015101 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.015101 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.009292 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.009291 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.009291 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.010846 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012132 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.011268 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.026878 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.013779 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.010846 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.012423 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008993 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.011775 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.026877 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009625 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012132 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030903 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010103 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009579 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.015852 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009655 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.015851 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012131 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.026877 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.010846 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.013926 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.012256 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.020243 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014988 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011622 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009914 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010299 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.013695 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010103 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.015852 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.029666 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.016499 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.015852 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010750 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009625 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012131 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.011268 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.013926 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.012256 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.026877 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.013778 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009913 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.010846 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009579 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.015851 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010298 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.029664 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.016499 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.012423 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009655 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.013694 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010103 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.020242 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014988 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011621 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.015851 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030902 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010103 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008992 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.011775 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.015851 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.015851 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.008332 ******************************************************************************* -------------------------- 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 0.5782156970 15.7340494866 2 0.6000422034 16.3279789385 3 0.6172656376 16.7966524255 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.735079739393143 @@ 4 2 -459.713253232980833 @@ 4 3 -459.696029798725817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9755 % Double Excitation Contribution (+/-): 0.1860 % / 0.8385 % ||T1||/||T2|| : 9.8289 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 | | 0.682515 | | 3 2 | 1 1 | 9 | | 0.682515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.011333 | | 3 2 1 1 | 3 1 2 1 | 13 1 | (-) 13 | -0.004110 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.005948 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005413 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.005948 | | 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004523 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005413 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.011333 | | 3 2 1 1 | 1 3 1 2 | 1 13 | (-) 541 | 0.004110 | | 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004523 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006143 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.007363 | | 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.004293 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.005412 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.008379 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012187 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007435 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007438 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.017146 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005808 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004671 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.004970 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007438 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.017146 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004671 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.004970 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005808 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006143 | | 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.004293 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.005412 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.007363 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.008379 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012187 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007435 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006961 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005093 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.007144 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006891 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012898 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.013555 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006028 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.005475 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.007144 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.013555 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006961 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.005475 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006087 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006087 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.019517 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005388 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004440 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005455 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012158 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004542 | | 4 1 1 1 | 2 21 1 2 | 2 42 | (-) 3175 | 0.004160 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.010867 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.017786 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008413 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.009395 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006246 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.010762 | | 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004153 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006223 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005534 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.015049 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.010867 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.017786 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.015049 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005288 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006846 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010030 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004180 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.005923 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006147 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | -0.004118 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005469 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005455 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012158 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004542 | | 2 1 3 1 | 8 19 1 1 | 26 19 | (-) 2555 | -0.004160 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007559 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005288 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006846 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004474 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.009177 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006250 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005071 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.004778 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.007862 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004578 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005677 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010030 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004180 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.005923 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006147 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | -0.004118 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005469 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008413 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.009395 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006246 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.010762 | | 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004153 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.019517 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006223 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005534 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004474 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.004778 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.007862 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004578 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005677 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007559 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004440 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.009177 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006250 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005071 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.004049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7050 % Double Excitation Contribution (+/-): 0.1956 % / 1.0994 % ||T1||/||T2|| : 8.7304 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 | | 0.689294 | | 3 2 | 1 1 | 9 | | -0.689294 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.026691 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.026691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9565 % Double Excitation Contribution (+/-): 0.1534 % / 0.8900 % ||T1||/||T2|| : 9.7383 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 | | 0.677647 | | 3 2 | 2 1 | 10 | | 0.677647 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.020999 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.020999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020430 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 : -460.3132954363666727 Iter. 1: Coupled cluster CC3 energy : -460.3211680980922438 Iter. 2: Coupled cluster CC3 energy : -460.3215659550385794 Iter. 3: Coupled cluster CC3 energy : -460.3217219753465770 Iter. 4: Coupled cluster CC3 energy : -460.3217319402965018 Iter. 5: Coupled cluster CC3 energy : -460.3217294416909908 Iter. 6: Coupled cluster CC3 energy : -460.3217292848241300 Iter. 7: Coupled cluster CC3 energy : -460.3217292129941143 Iter. 8: Coupled cluster CC3 energy : -460.3217291342932640 Iter. 9: Coupled cluster CC3 energy : -460.3217291291711035 CC3 energy converged to within 0.10D-07 is -460.321729129171 Final 2-norm of the CC vector function: 4.01880090D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0861013339 Total RSTAR energy: -460.3132954364 Total CC3 energy: -460.3217291292 +--------------------------------------------+ ! 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= 0.606980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4053945268 11.0313462265 2 0.5951370312 16.1945024128 3 0.6032404784 16.4150084280 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.916334602329812 @@ 1 2 -459.726592097998378 @@ 1 3 -459.718488650799031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5150 % Double Excitation Contribution : 5.4850 % ||T1||/||T2|| : 4.1511 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 | | 0.941782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.098868 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055675 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049268 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.046854 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.046854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9321 % Double Excitation Contribution : 5.0679 % ||T1||/||T2|| : 4.3280 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 | | 0.681004 | | 3 3 | 1 1 | 53 | | -0.681004 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054518 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054518 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.047463 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.047463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4066 % Double Excitation Contribution : 10.5934 % ||T1||/||T2|| : 2.9051 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 | | 0.816895 | | 1 1 | 3 2 | 24 | | 0.206867 | | 2 2 | 2 1 | 44 | | -0.262427 | | 3 3 | 2 1 | 54 | | -0.262427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.072930 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.143097 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.091194 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.091194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.189110 Printed all double excitations greater than 0.065095 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= 0.603240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405401 11.031509 2 0.595140 16.194570 3 0.603251 16.415292 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.718478236130466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5151 % Double Excitation Contribution : 5.4849 % ||T1||/||T2|| : 4.1511 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 | | 0.941783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.098867 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055675 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049268 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.046854 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.046854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9321 % Double Excitation Contribution : 5.0679 % ||T1||/||T2|| : 4.3280 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 | | 0.681004 | | 3 3 | 1 1 | 53 | | -0.681004 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054518 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054518 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.047463 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.047463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4065 % Double Excitation Contribution : 10.5935 % ||T1||/||T2|| : 2.9051 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 | | 0.816896 | | 1 1 | 3 2 | 24 | | 0.206866 | | 2 2 | 2 1 | 44 | | -0.262429 | | 3 3 | 2 1 | 54 | | -0.262429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.072932 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.143097 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.091193 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.091193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.189110 Printed all double excitations greater than 0.065095 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= 0.595140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405420 11.032051 2 0.595156 16.195025 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.726572899166342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5184 % Double Excitation Contribution : 5.4816 % ||T1||/||T2|| : 4.1524 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 | | 0.941799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.098826 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055657 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049259 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.046834 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.046834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9558 % Double Excitation Contribution : 5.0442 % ||T1||/||T2|| : 4.3387 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 | | 0.681087 | | 3 3 | 1 1 | 53 | | -0.681087 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054489 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054489 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.046728 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.046728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194891 Printed all double excitations greater than 0.044919 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405819 11.042905 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405819 11.042889 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.915910401444251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5871 % Double Excitation Contribution : 5.4129 % ||T1||/||T2|| : 4.1802 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 | | 0.942120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.097697 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055368 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.048938 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.046542 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.046542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.194512 Printed all double excitations greater than 0.046531 -------------------------- 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= 0.557406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778827655 7.5615746973 2 0.5489965498 14.9389560472 3 0.5561639184 15.1339900669 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.043846363672174 @@ 1 2 -459.772732579347007 @@ 1 3 -459.765565210786235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1479 % Double Excitation Contribution (+/-): 0.1718 % / 0.6802 % ||T1||/||T2|| : 10.7872 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 | | 0.931881 | | 1 1 | 2 2 | 23 | | 0.282530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020699 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024934 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020799 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.2776 % / 0.6844 % ||T1||/||T2|| : 10.1463 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 | | 0.653980 | | 3 3 | 1 1 | 53 | | 0.653973 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025985 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025985 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8694 % Double Excitation Contribution (+/-): 0.2445 % / 0.8861 % ||T1||/||T2|| : 9.3514 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 | | -0.251690 | | 1 1 | 2 2 | 23 | | 0.858740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.027887 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.021396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8956 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021266 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= 0.556164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277883 7.561575 2 0.548996 14.938950 3 0.556164 15.133994 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.765565049876614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1479 % Double Excitation Contribution (+/-): 0.1718 % / 0.6802 % ||T1||/||T2|| : 10.7872 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 | | 0.931881 | | 1 1 | 2 2 | 23 | | 0.282530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020699 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024934 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020799 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.2776 % / 0.6844 % ||T1||/||T2|| : 10.1463 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 | | 0.653979 | | 3 3 | 1 1 | 53 | | 0.653973 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025985 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025985 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8694 % Double Excitation Contribution (+/-): 0.2445 % / 0.8861 % ||T1||/||T2|| : 9.3514 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 | | -0.251691 | | 1 1 | 2 2 | 23 | | 0.858743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.027887 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.021396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8956 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021266 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= 0.548996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277883 7.561575 2 0.548995 14.938913 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.772734160122695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1479 % Double Excitation Contribution (+/-): 0.1718 % / 0.6802 % ||T1||/||T2|| : 10.7872 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 | | 0.931881 | | 1 1 | 2 2 | 23 | | 0.282530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020699 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024934 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020799 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.2776 % / 0.6844 % ||T1||/||T2|| : 10.1463 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 | | 0.653980 | | 3 3 | 1 1 | 53 | | 0.653973 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025985 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025985 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278089 7.567185 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278089 7.567185 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 -460.043640200978075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1584 % Double Excitation Contribution (+/-): 0.1696 % / 0.6720 % ||T1||/||T2|| : 10.8547 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 | | 0.931903 | | 1 1 | 2 2 | 23 | | 0.282585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020446 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024733 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020659 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018347 ******************************************************************************* -------------------------- 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= 0.549095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270456513 6.1782264508 2 0.4729868781 12.8706276672 3 0.5465665724 14.8728329967 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.094683477868102 @@ 2 2 -459.848742251037834 @@ 2 3 -459.775162556816838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8078 % Double Excitation Contribution : 8.1922 % ||T1||/||T2|| : 3.3476 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 | | 0.927956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.169078 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.069504 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.057493 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191633 Printed all double excitations greater than 0.057244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3040 % Double Excitation Contribution : 6.6960 % ||T1||/||T2|| : 3.7329 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 | | 0.917966 | | 1 2 | 3 1 | 23 | | 0.197710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.123475 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.056426 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.053506 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5787 % Double Excitation Contribution : 5.4213 % ||T1||/||T2|| : 4.1768 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 | | 0.947508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.077360 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087497 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046568 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= 0.546567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227051 6.178368 2 0.472987 12.870617 3 0.546569 14.872899 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.775160116575762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8079 % Double Excitation Contribution : 8.1921 % ||T1||/||T2|| : 3.3477 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 | | 0.927959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.169075 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.069503 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.057493 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191633 Printed all double excitations greater than 0.057244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3040 % Double Excitation Contribution : 6.6960 % ||T1||/||T2|| : 3.7329 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 | | 0.917970 | | 1 2 | 3 1 | 23 | | 0.197704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.123475 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.056426 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.053505 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5796 % Double Excitation Contribution : 5.4204 % ||T1||/||T2|| : 4.1772 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 | | 0.947518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.077341 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087490 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046564 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= 0.472987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227231 6.183278 2 0.473065 12.872752 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.848664191607725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8639 % Double Excitation Contribution : 8.1361 % ||T1||/||T2|| : 3.3602 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 | | 0.928297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.168106 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.069238 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.057318 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3536 % Double Excitation Contribution : 6.6464 % ||T1||/||T2|| : 3.7478 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 | | 0.918271 | | 1 2 | 3 1 | 23 | | 0.197697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.122585 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.056194 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.053190 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.083798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193239 Printed all double excitations greater than 0.051561 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227790 6.198484 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227789 6.198457 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.093940010854283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0205 % Double Excitation Contribution : 7.9795 % ||T1||/||T2|| : 3.3959 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 | | 0.929240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.165383 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.068485 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.056804 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.191855 Printed all double excitations greater than 0.056496 ******************************************************************************* -------------------------- 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= 0.533379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086380139 5.6773291577 2 0.4551391133 12.3849652820 3 0.5309061551 14.4466913653 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.113091115246846 @@ 2 2 -459.866590015835300 @@ 2 3 -459.790822974091611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1360 % Double Excitation Contribution (+/-): 0.2078 % / 1.6562 % ||T1||/||T2|| : 7.2559 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 | | 0.949747 | | 1 2 | 2 1 | 22 | | 0.225030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.072287 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.033324 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | 0.027381 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1959 % Double Excitation Contribution (+/-): 0.3945 % / 1.4097 % ||T1||/||T2|| : 7.3775 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 | | -0.204156 | | 1 2 | 2 1 | 22 | | 0.912501 | | 1 2 | 3 1 | 23 | | 0.283310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.039991 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.060689 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026913 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2700 % Double Excitation Contribution (+/-): 0.2879 % / 1.4421 % ||T1||/||T2|| : 7.5369 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 | | -0.265508 | | 1 2 | 3 1 | 23 | | 0.942979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.060344 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033299 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026306 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= 0.530906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208638 5.677319 2 0.455135 12.384841 3 0.530905 14.446650 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.790824509779839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1360 % Double Excitation Contribution (+/-): 0.2078 % / 1.6562 % ||T1||/||T2|| : 7.2559 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 | | 0.949749 | | 1 2 | 2 1 | 22 | | 0.225020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.072287 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.033324 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | 0.027381 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1958 % Double Excitation Contribution (+/-): 0.3945 % / 1.4097 % ||T1||/||T2|| : 7.3775 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 | | -0.204141 | | 1 2 | 2 1 | 22 | | 0.912511 | | 1 2 | 3 1 | 23 | | 0.283289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.039991 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.060689 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026914 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2701 % Double Excitation Contribution (+/-): 0.2879 % / 1.4421 % ||T1||/||T2|| : 7.5369 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 | | -0.265477 | | 1 2 | 3 1 | 23 | | 0.942988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.060344 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033299 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026305 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= 0.455135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208781 5.681218 2 0.455195 12.386499 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.866533640721343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1488 % Double Excitation Contribution (+/-): 0.2065 % / 1.6447 % ||T1||/||T2|| : 7.2814 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 | | 0.949863 | | 1 2 | 2 1 | 22 | | 0.224858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.071862 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.033211 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | 0.027303 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2120 % Double Excitation Contribution (+/-): 0.3895 % / 1.3984 % ||T1||/||T2|| : 7.4114 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 | | -0.203958 | | 1 2 | 2 1 | 22 | | 0.912644 | | 1 2 | 3 1 | 23 | | 0.283242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.039591 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.060251 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026758 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026743 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209208 5.692850 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209208 5.692850 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.112520748920758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1852 % Double Excitation Contribution (+/-): 0.2032 % / 1.6116 % ||T1||/||T2|| : 7.3553 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 | | 0.950164 | | 1 2 | 2 1 | 22 | | 0.224455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.070568 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.032841 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | 0.027054 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026943 ******************************************************************************* -------------------------- 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= 0.549095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270456513 6.1782264508 2 0.4729868781 12.8706276672 3 0.5465665724 14.8728329967 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.094683477868102 @@ 3 2 -459.848742251037834 @@ 3 3 -459.775162556816838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8078 % Double Excitation Contribution : 8.1922 % ||T1||/||T2|| : 3.3476 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 | | 0.927956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063967 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.169078 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.069504 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.057493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191633 Printed all double excitations greater than 0.057244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3040 % Double Excitation Contribution : 6.6960 % ||T1||/||T2|| : 3.7329 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 | | 0.917966 | | 1 3 | 3 1 | 27 | | 0.197710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.053506 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.123475 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.056426 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5787 % Double Excitation Contribution : 5.4213 % ||T1||/||T2|| : 4.1768 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 | | 0.947508 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.077360 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058403 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046568 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= 0.546567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227051 6.178368 2 0.472987 12.870617 3 0.546569 14.872899 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.775160116575762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8079 % Double Excitation Contribution : 8.1921 % ||T1||/||T2|| : 3.3477 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 | | 0.927959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063968 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.169075 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.069503 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.057493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191633 Printed all double excitations greater than 0.057244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3040 % Double Excitation Contribution : 6.6960 % ||T1||/||T2|| : 3.7329 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 | | 0.917970 | | 1 3 | 3 1 | 27 | | 0.197704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.053505 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.123475 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.056426 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5796 % Double Excitation Contribution : 5.4204 % ||T1||/||T2|| : 4.1772 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 | | 0.947518 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.077341 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058395 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046564 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= 0.472987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227231 6.183278 2 0.473065 12.872752 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.848664191607725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8639 % Double Excitation Contribution : 8.1361 % ||T1||/||T2|| : 3.3602 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 | | 0.928297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063841 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.168106 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.069238 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.057318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3536 % Double Excitation Contribution : 6.6464 % ||T1||/||T2|| : 3.7478 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 | | 0.918271 | | 1 3 | 3 1 | 27 | | 0.197697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.053190 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.122585 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.056194 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.083798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193239 Printed all double excitations greater than 0.051561 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227790 6.198484 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227789 6.198457 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.093940010854283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0205 % Double Excitation Contribution : 7.9795 % ||T1||/||T2|| : 3.3959 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 | | 0.929240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063468 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.165383 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.068485 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.056804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.191855 Printed all double excitations greater than 0.056496 ******************************************************************************* -------------------------- 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= 0.533379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086380139 5.6773291577 2 0.4551391133 12.3849652820 3 0.5309061551 14.4466913653 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.113091115246846 @@ 3 2 -459.866590015835300 @@ 3 3 -459.790822974091611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1360 % Double Excitation Contribution (+/-): 0.2078 % / 1.6562 % ||T1||/||T2|| : 7.2559 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 | | 0.949747 | | 1 3 | 2 1 | 26 | | 0.225030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031747 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.072287 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.033324 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | 0.027381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1959 % Double Excitation Contribution (+/-): 0.3945 % / 1.4097 % ||T1||/||T2|| : 7.3775 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 | | -0.204156 | | 1 3 | 2 1 | 26 | | 0.912501 | | 1 3 | 3 1 | 27 | | 0.283310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026913 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.039991 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.060689 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2700 % Double Excitation Contribution (+/-): 0.2879 % / 1.4421 % ||T1||/||T2|| : 7.5369 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 | | -0.265508 | | 1 3 | 3 1 | 27 | | 0.942979 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.060344 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029834 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026306 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= 0.530906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208638 5.677319 2 0.455135 12.384841 3 0.530905 14.446650 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.790824509779839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1360 % Double Excitation Contribution (+/-): 0.2078 % / 1.6562 % ||T1||/||T2|| : 7.2559 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 | | 0.949749 | | 1 3 | 2 1 | 26 | | 0.225020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031748 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.072287 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.033324 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | 0.027381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1958 % Double Excitation Contribution (+/-): 0.3945 % / 1.4097 % ||T1||/||T2|| : 7.3775 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 | | -0.204141 | | 1 3 | 2 1 | 26 | | 0.912511 | | 1 3 | 3 1 | 27 | | 0.283289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026914 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.039991 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.060689 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2701 % Double Excitation Contribution (+/-): 0.2879 % / 1.4421 % ||T1||/||T2|| : 7.5369 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 | | -0.265477 | | 1 3 | 3 1 | 27 | | 0.942988 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.060344 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029835 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026305 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= 0.455135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208781 5.681218 2 0.455195 12.386499 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.866533640721343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1488 % Double Excitation Contribution (+/-): 0.2065 % / 1.6447 % ||T1||/||T2|| : 7.2814 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 | | 0.949863 | | 1 3 | 2 1 | 26 | | 0.224858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031586 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.071862 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.033211 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | 0.027303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2120 % Double Excitation Contribution (+/-): 0.3895 % / 1.3984 % ||T1||/||T2|| : 7.4114 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 | | -0.203958 | | 1 3 | 2 1 | 26 | | 0.912644 | | 1 3 | 3 1 | 27 | | 0.283242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026758 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.039591 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.060251 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026743 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209208 5.692850 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209208 5.692850 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.112520748920758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1852 % Double Excitation Contribution (+/-): 0.2032 % / 1.6116 % ||T1||/||T2|| : 7.3553 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 | | 0.950164 | | 1 3 | 2 1 | 26 | | 0.224455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031184 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.070568 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.032841 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | 0.027054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026943 ******************************************************************************* -------------------------- 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= 0.641989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5950797247 16.1929430253 2 0.5968213454 16.2403349351 3 0.6290022285 17.1160213095 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.726649404438319 @@ 4 2 -459.724907783744413 @@ 4 3 -459.692726900640878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7157 % Double Excitation Contribution : 6.2843 % ||T1||/||T2|| : 3.8617 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 | | 0.676704 | | 3 2 | 1 1 | 9 | | 0.676704 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.098957 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058864 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193614 Printed all double excitations greater than 0.050137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1272 % Double Excitation Contribution : 4.8728 % ||T1||/||T2|| : 4.4184 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 | | -0.674034 | | 3 2 | 1 1 | 9 | | 0.674034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.046315 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046315 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.046315 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.046315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9205 % Double Excitation Contribution : 84.0795 % ||T1||/||T2|| : 0.4351 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 | | 0.277192 | | 3 2 | 2 1 | 10 | | 0.277192 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.820012 | | 4 1 2 2 | 2 5 1 1 | 22 25 | 1102 | -0.188272 | | 4 1 2 2 | 1 6 1 1 | 21 26 | 1146 | -0.188272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.079801 Printed all double excitations greater than 0.183390 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= 0.629002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595102 16.193553 2 0.596833 16.240662 3 0.629544 17.130753 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= 0.629544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595101 16.193534 2 0.596833 16.240655 3 0.629521 17.130147 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.692207806863621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7616 % Double Excitation Contribution : 6.2384 % ||T1||/||T2|| : 3.8768 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 | | 0.676843 | | 3 2 | 1 1 | 9 | | 0.676843 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.097212 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058851 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193661 Printed all double excitations greater than 0.049953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1306 % Double Excitation Contribution : 4.8694 % ||T1||/||T2|| : 4.4200 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 | | -0.674046 | | 3 2 | 1 1 | 9 | | 0.674046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.046290 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046290 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.046290 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.046290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5463 % Double Excitation Contribution : 83.4537 % ||T1||/||T2|| : 0.4453 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 | | 0.283062 | | 3 2 | 2 1 | 10 | | 0.283062 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.816493 | | 4 1 2 2 | 2 5 1 1 | 22 25 | 1102 | -0.187894 | | 4 1 2 2 | 1 6 1 1 | 21 26 | 1146 | -0.187894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.081354 Printed all double excitations greater than 0.182706 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= 0.596833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595153 16.194941 2 0.596865 16.241514 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.724864450378504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8706 % Double Excitation Contribution : 6.1294 % ||T1||/||T2|| : 3.9134 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 | | 0.677210 | | 3 2 | 1 1 | 9 | | 0.677210 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.093058 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058820 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049531 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049531 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1400 % Double Excitation Contribution : 4.8600 % ||T1||/||T2|| : 4.4245 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 | | -0.674079 | | 3 2 | 1 1 | 9 | | 0.674079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.046223 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046223 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.046223 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.046223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044091 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595155 16.194993 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.726574068669606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8706 % Double Excitation Contribution : 6.1294 % ||T1||/||T2|| : 3.9134 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 | | 0.677210 | | 3 2 | 1 1 | 9 | | 0.677210 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.093058 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058820 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049531 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049531 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049515 ******************************************************************************* -------------------------- 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= 0.617266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5767308874 15.6936457622 2 0.5796214415 15.7723017421 3 0.5995702833 16.3151373406 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.744998241793041 @@ 4 2 -459.742107687629129 @@ 4 3 -459.722158845838976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7817 % Double Excitation Contribution (+/-): 0.2233 % / 0.9950 % ||T1||/||T2|| : 9.0046 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 | | 0.683442 | | 3 2 | 1 1 | 9 | | 0.683442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.012014 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.006398 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005633 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.006398 | | 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004613 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005633 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.012014 | | 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004613 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006771 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.008013 | | 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005576 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006401 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.009309 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012855 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007811 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007741 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.018096 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005863 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004735 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.005405 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007741 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.018096 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004735 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.005405 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005863 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006771 | | 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005576 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006401 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.008013 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.009309 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012855 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007811 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.007390 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005746 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.008893 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.007782 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.014338 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.014890 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006667 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.006081 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.008893 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.014890 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.007390 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.006081 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006540 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006540 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021972 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005899 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004696 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005758 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012879 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004648 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012927 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.021295 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.009522 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.010536 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006783 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011890 | | 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004495 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006347 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005590 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.016657 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012927 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021295 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.016657 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005452 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006899 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010777 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004466 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006378 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006514 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005723 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005758 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012879 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004648 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007887 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005452 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006899 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004841 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010917 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007113 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005649 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005509 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008573 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005296 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006109 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010777 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004466 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006378 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006514 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005723 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.009522 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.010536 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006783 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011890 | | 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004495 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021972 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006347 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005590 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004841 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005509 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008573 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005296 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006109 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007887 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004696 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010917 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007113 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005649 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.004415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0316 % Double Excitation Contribution (+/-): 0.3403 % / 80.6281 % ||T1||/||T2|| : 0.4848 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 | | -0.294912 | | 3 2 | 1 1 | 9 | | 0.294912 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.805930 | | 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.187508 | | 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.187508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.087250 Printed all double excitations greater than 0.179965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6378 % Double Excitation Contribution (+/-): 0.2688 % / 2.0934 % ||T1||/||T2|| : 6.4291 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 | | 0.680718 | | 3 2 | 1 1 | 9 | | -0.680718 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.087185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030739 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= 0.599570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576726 15.693502 2 0.580453 15.794927 3 0.599630 16.316751 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.722099545003744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7817 % Double Excitation Contribution (+/-): 0.2233 % / 0.9950 % ||T1||/||T2|| : 9.0046 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 | | 0.683442 | | 3 2 | 1 1 | 9 | | 0.683442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.012014 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.006398 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005633 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.006398 | | 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004613 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005633 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.012014 | | 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004613 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006771 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.008013 | | 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005576 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006401 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.009309 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012855 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007811 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007741 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.018096 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005863 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004735 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.005405 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007741 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.018096 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004735 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.005405 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005863 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006771 | | 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005576 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006401 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.008013 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.009309 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012855 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007811 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.007390 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005746 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.008893 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.007782 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.014338 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.014890 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006667 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.006081 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.008893 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.014890 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.007390 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.006081 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006540 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006540 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021972 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005899 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004696 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005758 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012879 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004648 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012927 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.021295 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.009522 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.010536 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006783 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011890 | | 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004495 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006347 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005590 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.016657 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012927 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021295 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.016657 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005452 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006899 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010777 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004466 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006378 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006514 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005723 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005758 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012879 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004648 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007887 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005452 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006899 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004841 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010917 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007113 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005649 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005509 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008573 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005296 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006109 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010777 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004466 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006378 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006514 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005723 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.009522 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.010536 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006783 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011890 | | 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004495 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021972 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006347 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005590 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004841 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005509 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008573 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005296 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006109 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007887 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004696 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010917 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007113 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005649 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.004415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3817 % Double Excitation Contribution (+/-): 0.3373 % / 79.2810 % ||T1||/||T2|| : 0.5060 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 | | -0.306548 | | 3 2 | 1 1 | 9 | | 0.306548 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.798662 | | 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.186563 | | 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.186563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.090292 Printed all double excitations greater than 0.178458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5614 % Double Excitation Contribution (+/-): 0.2691 % / 2.1695 % ||T1||/||T2|| : 6.3251 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 | | 0.680251 | | 3 2 | 1 1 | 9 | | -0.680251 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.090860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031232 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= 0.580453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576760 15.694452 2 0.581331 15.818808 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= 0.581331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576761 15.694458 2 0.581299 15.817940 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.740430517293930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7842 % Double Excitation Contribution (+/-): 0.2227 % / 0.9931 % ||T1||/||T2|| : 9.0139 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 | | 0.683449 | | 3 2 | 1 1 | 9 | | 0.683449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.012005 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.006393 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005629 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.006393 | | 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004612 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005629 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.012005 | | 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004612 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006762 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.008005 | | 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005566 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006391 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.009297 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012846 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007806 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007736 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.018083 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005862 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004733 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.005400 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007736 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.018083 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004733 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.005400 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005862 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006762 | | 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005566 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006391 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.008005 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.009297 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012846 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007806 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.007382 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005733 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.008878 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.007772 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.014319 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.014875 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006659 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.006076 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.008878 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.014875 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.007382 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.006076 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006535 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006535 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021944 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005890 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004691 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005752 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012872 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004646 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012902 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.021258 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.009507 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.010522 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006776 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011879 | | 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004493 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006348 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005588 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.016635 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012902 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021258 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.016635 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005452 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006898 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010769 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004459 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006367 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006508 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005721 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005752 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012872 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004646 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007882 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005452 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006898 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004840 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010897 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007099 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005641 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005496 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008557 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005282 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006099 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010769 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004459 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006367 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006508 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005721 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.009507 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.010522 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006776 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011879 | | 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004493 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021944 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006348 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005588 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004840 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005496 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008557 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005282 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006099 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007882 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004691 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010897 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007099 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005641 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.004411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9583 % Double Excitation Contribution (+/-): 0.3336 % / 77.7081 % ||T1||/||T2|| : 0.5304 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 | | -0.319584 | | 3 2 | 1 1 | 9 | | 0.319584 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.790153 | | 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.185304 | | 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.185304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.093719 Printed all double excitations greater than 0.176682 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576759 15.694424 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.744969653481746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7842 % Double Excitation Contribution (+/-): 0.2227 % / 0.9931 % ||T1||/||T2|| : 9.0139 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 | | 0.683449 | | 3 2 | 1 1 | 9 | | 0.683449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.012005 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.006393 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005629 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.006393 | | 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004612 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005629 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.012005 | | 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004612 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006762 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.008005 | | 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005566 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006391 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.009297 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012846 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007806 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007736 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.018083 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005862 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004733 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.005400 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007736 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.018083 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004733 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.005400 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005862 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006762 | | 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005566 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006391 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.008005 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.009297 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012846 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007806 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.007382 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005733 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.008878 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.007772 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.014319 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.014875 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006659 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.006076 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.008878 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.014875 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.007382 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.006076 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006535 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006535 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021944 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005890 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004691 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005752 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012872 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004646 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012902 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.021258 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.009507 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.010522 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006776 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011879 | | 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | 0.004493 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006348 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005588 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.016635 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012902 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021258 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.016635 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005452 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006898 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010769 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004459 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006367 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006508 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005721 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005752 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012872 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004646 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007882 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005452 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006898 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004840 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010897 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007099 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005641 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005496 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008557 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005282 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006099 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010769 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004459 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006367 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006508 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005721 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.009507 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.010522 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006776 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011879 | | 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | -0.004493 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021944 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006348 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005588 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004840 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005496 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008557 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005282 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006099 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007882 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004691 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010897 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007099 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005641 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.004411 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0861013339 Total MP2 energy: -460.2924311799 Total CC2 energy: -460.2932291058 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4116051 | 11.20034 | 90336.871 | 97.10 | | ^1A1 | 2 | 0.6030350 | 16.40942 | 132350.873 | 97.64 | | ^1A1 | 3 | 0.6125036 | 16.66707 | 134428.993 | 96.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2793290 | 7.60093 | 61305.634 | 99.47 | | ^3A1 | 2 | 0.5524652 | 15.03334 | 121252.093 | 99.42 | | ^3A1 | 3 | 0.5596520 | 15.22890 | 122829.406 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2378664 | 6.47267 | 52205.645 | 96.21 | | ^1B1 | 2 | 0.4788789 | 13.03096 | 105101.779 | 96.13 | | ^1B1 | 3 | 0.5536196 | 15.06475 | 121505.451 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2154163 | 5.86178 | 47278.410 | 99.03 | | ^3B1 | 2 | 0.4593165 | 12.49864 | 100808.327 | 98.86 | | ^3B1 | 3 | 0.5368053 | 14.60722 | 117815.148 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2378664 | 6.47267 | 52205.645 | 96.21 | | ^1B2 | 2 | 0.4788789 | 13.03096 | 105101.779 | 96.13 | | ^1B2 | 3 | 0.5536196 | 15.06475 | 121505.451 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2154163 | 5.86178 | 47278.410 | 99.03 | | ^3B2 | 2 | 0.4593165 | 12.49864 | 100808.327 | 98.86 | | ^3B2 | 3 | 0.5368053 | 14.60722 | 117815.148 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6030351 | 16.40942 | 132350.911 | 97.24 | | ^1A2 | 2 | 0.6048686 | 16.45931 | 132753.306 | 97.36 | | ^1A2 | 3 | 0.6496524 | 17.67794 | 142582.220 | 97.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5821526 | 15.84118 | 127767.715 | 99.26 | | ^3A2 | 2 | 0.6068356 | 16.51284 | 133185.025 | 99.14 | | ^3A2 | 3 | 0.6221962 | 16.93082 | 136556.291 | 99.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8816240310 2 ^1A1 -459.6901941504 3 ^1A1 -459.6807255381 1 ^3A1 -460.0139000839 2 ^3A1 -459.7407639159 3 ^3A1 -459.7335771472 1 ^1B1 -460.0553626820 2 ^1B1 -459.8143501591 3 ^1B1 -459.7396095321 1 ^3B1 -460.0778128178 2 ^3B1 -459.8339125657 3 ^3B1 -459.7564237879 1 ^1B2 -460.0553626820 2 ^1B2 -459.8143501591 3 ^1B2 -459.7396095321 1 ^3B2 -460.0778128178 2 ^3B2 -459.8339125657 3 ^3B2 -459.7564237879 1 ^1A2 -459.6901939803 2 ^1A2 -459.6883605309 3 ^1A2 -459.6435767030 1 ^3A2 -459.7110765545 2 ^3A2 -459.6863934761 3 ^3A2 -459.6710328569 Total SCF energy: -460.0861013339 Total RSTAR energy: -460.2932291058 Total CCSD energy: -460.3132954364 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4089002 | 11.12674 | 89743.219 | 95.37 | | ^1A1 | 2 | 0.5973477 | 16.25466 | 131102.654 | 96.28 | | ^1A1 | 3 | 0.6069795 | 16.51675 | 133216.601 | 94.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2776851 | 7.55619 | 60944.825 | 99.25 | | ^3A1 | 2 | 0.5499359 | 14.96452 | 120696.982 | 99.19 | | ^3A1 | 3 | 0.5574059 | 15.16779 | 122336.446 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2319511 | 6.31171 | 50907.380 | 93.41 | | ^1B1 | 2 | 0.4758330 | 12.94807 | 104433.271 | 94.64 | | ^1B1 | 3 | 0.5490953 | 14.94164 | 120512.493 | 95.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2119699 | 5.76800 | 46522.024 | 98.49 | | ^3B1 | 2 | 0.4571423 | 12.43948 | 100331.142 | 98.60 | | ^3B1 | 3 | 0.5333790 | 14.51398 | 117063.155 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2319511 | 6.31171 | 50907.380 | 93.41 | | ^1B2 | 2 | 0.4758330 | 12.94807 | 104433.271 | 94.64 | | ^1B2 | 3 | 0.5490953 | 14.94164 | 120512.493 | 95.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2119699 | 5.76800 | 46522.024 | 98.49 | | ^3B2 | 2 | 0.4571423 | 12.43948 | 100331.142 | 98.60 | | ^3B2 | 3 | 0.5333790 | 14.51398 | 117063.155 | 98.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5973478 | 16.25466 | 131102.692 | 95.67 | | ^1A2 | 2 | 0.5986859 | 16.29107 | 131396.365 | 95.86 | | ^1A2 | 3 | 0.6419887 | 17.46940 | 140900.232 | 95.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5782157 | 15.73405 | 126903.676 | 98.98 | | ^3A2 | 2 | 0.6000422 | 16.32798 | 131694.040 | 98.70 | | ^3A2 | 3 | 0.6172656 | 16.79665 | 135474.147 | 98.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9043952410 2 ^1A1 -459.7159477863 3 ^1A1 -459.7063159351 1 ^3A1 -460.0356103790 2 ^3A1 -459.7633595193 3 ^3A1 -459.7558895716 1 ^1B1 -460.0813443419 2 ^1B1 -459.8374624390 3 ^1B1 -459.7642001125 1 ^3B1 -460.1013254961 2 ^3B1 -459.8561531118 3 ^3B1 -459.7799164535 1 ^1B2 -460.0813443419 2 ^1B2 -459.8374624390 3 ^1B2 -459.7642001125 1 ^3B2 -460.1013254961 2 ^3B2 -459.8561531118 3 ^3B2 -459.7799164535 1 ^1A2 -459.7159476150 2 ^1A2 -459.7146095406 3 ^1A2 -459.6713067383 1 ^3A2 -459.7350797394 2 ^3A2 -459.7132532330 3 ^3A2 -459.6960297987 Total SCF energy: -460.0861013339 Total RSTAR energy: -460.3132954364 Total CC3 energy: -460.3217291292 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4058187 | 11.04289 | 89066.915 | 94.59 | | ^1A1 | 2 | 0.5951562 | 16.19502 | 130621.693 | 94.96 | | ^1A1 | 3 | 0.6032509 | 16.41529 | 132398.266 | 89.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2780889 | 7.56718 | 61033.464 | 99.16 | | ^3A1 | 2 | 0.5489950 | 14.93891 | 120490.467 | 99.04 | | ^3A1 | 3 | 0.5561641 | 15.13399 | 122063.905 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2277891 | 6.19846 | 49993.932 | 92.02 | | ^1B1 | 2 | 0.4730649 | 12.87275 | 103825.752 | 93.35 | | ^1B1 | 3 | 0.5465690 | 14.87290 | 119958.031 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2092084 | 5.69285 | 45915.932 | 98.19 | | ^3B1 | 2 | 0.4551955 | 12.38650 | 99903.861 | 98.21 | | ^3B1 | 3 | 0.5309046 | 14.44665 | 116520.095 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2277891 | 6.19846 | 49993.932 | 92.02 | | ^1B2 | 2 | 0.4730649 | 12.87275 | 103825.752 | 93.35 | | ^1B2 | 3 | 0.5465690 | 14.87290 | 119958.031 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2092084 | 5.69285 | 45915.932 | 98.19 | | ^3B2 | 2 | 0.4551955 | 12.38650 | 99903.861 | 98.21 | | ^3B2 | 3 | 0.5309046 | 14.44665 | 116520.095 | 98.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5951551 | 16.19499 | 130621.436 | 93.87 | | ^1A2 | 2 | 0.5968647 | 16.24151 | 130996.654 | 95.14 | | ^1A2 | 3 | 0.6295213 | 17.13015 | 138163.959 | 16.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5767595 | 15.69442 | 126584.072 | 98.78 | | ^3A2 | 2 | 0.5812986 | 15.81794 | 127580.297 | 21.96 | | ^3A2 | 3 | 0.5996296 | 16.31675 | 131603.481 | 97.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9159104014 2 ^1A1 -459.7265728992 3 ^1A1 -459.7184782361 1 ^3A1 -460.0436402010 2 ^3A1 -459.7727341601 3 ^3A1 -459.7655650499 1 ^1B1 -460.0939400109 2 ^1B1 -459.8486641916 3 ^1B1 -459.7751601166 1 ^3B1 -460.1125207489 2 ^3B1 -459.8665336407 3 ^3B1 -459.7908245098 1 ^1B2 -460.0939400109 2 ^1B2 -459.8486641916 3 ^1B2 -459.7751601166 1 ^3B2 -460.1125207489 2 ^3B2 -459.8665336407 3 ^3B2 -459.7908245098 1 ^1A2 -459.7265740687 2 ^1A2 -459.7248644504 3 ^1A2 -459.6922078069 1 ^3A2 -459.7449696535 2 ^3A2 -459.7404305173 3 ^3A2 -459.7220995450 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1202.225 333.470 Date and time (Linux) : Thu Jan 16 08:45:06 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 minutes 3 seconds Total wall time used in DALTON: 5 minutes 34 seconds Date and time (Linux) : Thu Jan 16 08:45:06 2020 Host name : nazare094.cluster