************************************************************************ *************** 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 08:30:31 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 1.500 ******************************************************************* *********** 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 0.04201993 Isotope 1 1 : 0.00000000 0.00000000 -1.45798007 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 -1.4579800698 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.617206 0.000000 1.000000 0.000000 IC 0.617206 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 818817.20 MHz ( 27.312802 cm-1) @ Nuclear repulsion energy : 11.333333333333 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 -0.74364126 -1.89014742 -6.30485312 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 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884945 -10.710979 -8.075972 -2.624037 -0.657279 -0.249995 -0.222224 -0.038557 -0.012161 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 08:30:31 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.425938480 2.29D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 2.000249 @ MULPOP H 0.35; Cl -0.35; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.693220171 4.90D-01 -2.67D-01 5 2 2 0 Virial theorem: -V/T = 1.994006 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.707701579 1.20D-01 -1.45D-02 5 2 2 0 Virial theorem: -V/T = 1.995596 @ MULPOP H 0.14; Cl -0.14; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.709108279 2.37D-02 -1.41D-03 5 2 2 0 Virial theorem: -V/T = 1.995335 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 5 -459.709183424 2.98D-03 -7.51D-05 5 2 2 0 Virial theorem: -V/T = 1.995335 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 6 -459.709184776 5.34D-04 -1.35D-06 5 2 2 0 Virial theorem: -V/T = 1.995337 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 7 -459.709184821 1.16D-04 -4.50D-08 5 2 2 0 Virial theorem: -V/T = 1.995337 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 8 -459.709184823 1.40D-05 -2.20D-09 5 2 2 0 Virial theorem: -V/T = 1.995337 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 9 -459.709184823 2.68D-06 -2.07D-11 5 2 2 0 Virial theorem: -V/T = 1.995337 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 10 -459.709184823 3.25D-07 -2.27D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.709184823401 3.25D-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 -104.80569961 -10.56659687 -8.04187094 -1.26752066 -0.70631067 0.15493799 0.32181734 0.42056906 0.64826704 0.67304400 1.04232430 1.48517460 1.53898861 1.95779412 2.21758468 2.35879868 2.58830869 3.22449367 3.84414546 4.02958452 4.28913955 4.70655951 5.39585928 8.42950574 8.82165887 2 B1 -8.02440867 -0.49034135 0.42440888 0.59155370 1.22074074 1.72353876 2.14402812 2.39661194 2.78130225 4.06578348 4.38544140 5.54071737 3 B2 -8.02440867 -0.49034135 0.42440888 0.59155370 1.22074074 1.72353876 2.14402812 2.39661194 2.78130225 4.06578348 4.38544140 5.54071737 4 A2 0.64826704 2.21758468 2.35879868 4.02958452 E(LUMO) : 0.15493799 au (symmetry 1) - E(HOMO) : -0.49034135 au (symmetry 2) ------------------------------------------ gap : 0.64527934 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.115 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.709184823401 @ Nuclear repulsion: 11.333333333333 @ Electronic energy: -471.042518156735 @ Final gradient norm: 0.000000325328 Date and time (Linux) : Thu Jan 16 08:30:31 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 -0.0001 0.0103 0.0307 -0.9221 -0.7427 0.1336 -0.1753 2 H :s -0.0002 -0.0045 -0.0106 0.3948 0.1831 0.4480 -2.3305 3 H :s 0.0000 -0.0025 -0.0107 0.3434 0.2764 3.4053 -1.0766 4 H :pz -0.0000 0.0019 0.0055 -0.0382 -0.0225 -0.0128 -0.0288 5 H :pz -0.0001 0.0009 0.0035 0.0046 0.0066 0.3416 -0.2463 6 H :dxx -0.0000 -0.0004 -0.0007 0.0033 0.0062 0.0219 0.0525 7 H :dyy -0.0000 -0.0004 -0.0007 0.0033 0.0062 0.0219 0.0525 8 H :dzz -0.0000 0.0007 0.0020 -0.0084 -0.0028 0.0305 0.0458 9 Cl :s -1.0000 -0.0009 -0.0003 0.0018 0.0003 0.0047 0.0191 10 Cl :s 0.0003 0.9947 -0.0103 0.0242 0.0064 0.0004 0.1313 11 Cl :s 0.0010 -0.0061 0.0035 -0.8428 0.4176 -0.2912 0.3808 12 Cl :s 0.0000 0.0054 -0.0034 0.0041 0.0036 0.3284 0.0388 13 Cl :s -0.0003 -0.0066 -0.0027 0.1180 0.2047 -4.3824 2.2025 14 Cl :pz -0.0001 -0.0098 -1.0054 -0.0385 -0.0636 -0.0190 0.0795 15 Cl :pz -0.0004 -0.0058 -0.0253 0.2647 0.6906 0.0543 0.4199 16 Cl :pz 0.0001 0.0025 0.0128 -0.0035 0.0481 0.1194 -0.2134 17 Cl :pz 0.0001 0.0030 0.0123 -0.0794 -0.0839 1.2031 -2.2498 18 Cl :dxx -0.0001 0.0002 -0.0012 0.0105 0.0195 0.0514 0.0497 19 Cl :dyy -0.0001 0.0002 -0.0012 0.0105 0.0195 0.0514 0.0497 20 Cl :dzz -0.0001 0.0006 -0.0016 -0.0203 -0.0294 0.0407 -0.0697 21 Cl :dxx -0.0000 0.0020 -0.0005 -0.0007 0.0099 0.3409 0.0031 22 Cl :dyy -0.0000 0.0020 -0.0005 -0.0007 0.0099 0.3409 0.0031 23 Cl :dzz 0.0000 0.0021 -0.0004 -0.0254 -0.0297 0.1961 0.0734 24 Cl :fxxz 0.0000 0.0005 0.0024 -0.0041 -0.0014 0.0296 -0.0556 25 Cl :fyyz 0.0000 0.0005 0.0024 -0.0041 -0.0014 0.0296 -0.0556 26 Cl :fzzz 0.0000 0.0003 0.0021 0.0013 0.0070 0.0368 -0.0630 Orbital 8 9 10 11 12 13 14 1 H :s -0.0071 -0.0000 0.4539 -1.1894 1.0985 -3.1402 2.4145 2 H :s -1.7292 -0.0000 2.0749 5.1788 1.8441 4.8661 -0.8146 3 H :s -2.0228 0.0000 3.8809 0.4263 -2.3029 1.2014 1.4872 4 H :pz 0.0177 0.0000 0.0194 -0.0420 0.0106 0.1921 -0.1341 5 H :pz -0.3399 -0.0000 1.1745 -0.8273 0.4631 1.7040 0.9594 6 H :dxx 0.0192 0.0051 0.0385 -0.0616 0.0705 -0.2651 0.1614 7 H :dyy 0.0192 -0.0051 0.0385 -0.0616 0.0705 -0.2651 0.1614 8 H :dzz 0.0211 -0.0000 0.0430 -0.2305 0.0874 -0.1063 0.1316 9 Cl :s -0.0030 0.0000 -0.0136 -0.0347 0.0687 -0.0681 -0.0921 10 Cl :s 0.0768 0.0000 -0.1565 -0.2610 0.8168 -0.4022 -0.7827 11 Cl :s 0.0017 0.0000 -0.0251 -0.6510 2.7920 -0.6379 -2.1968 12 Cl :s -1.3815 -0.0000 1.2144 0.4667 -3.3934 -0.9757 1.3633 13 Cl :s 8.4215 -0.0000 -10.4786 -2.4343 9.5419 0.7543 -6.6358 14 Cl :pz -1.0130 -0.0000 -0.1661 0.9152 0.4183 -1.8656 -2.6427 15 Cl :pz -3.8823 -0.0000 -1.0301 3.3743 1.8119 -5.9338 -8.2660 16 Cl :pz 1.3429 0.0000 0.4881 -1.3665 -0.2319 3.2739 4.3166 17 Cl :pz 0.9188 0.0000 3.0084 0.1445 -1.1756 2.8471 4.6893 18 Cl :dxx -0.1949 -0.0829 0.2203 0.0953 -0.5910 -0.0353 0.0627 19 Cl :dyy -0.1949 0.0829 0.2203 0.0953 -0.5910 -0.0353 0.0627 20 Cl :dzz -0.2787 -0.0000 0.1035 -0.0035 -0.4694 -0.4049 0.5087 21 Cl :dxx -1.0313 -0.4478 1.2314 0.4674 -2.3497 -0.6035 1.3817 22 Cl :dyy -1.0313 0.4478 1.2314 0.4674 -2.3497 -0.6035 1.3817 23 Cl :dzz -1.0052 0.0000 0.4511 -0.8397 -2.9695 0.1535 0.7080 24 Cl :fxxz 0.1171 0.0091 0.1093 -0.1067 0.0778 0.3248 0.6223 25 Cl :fyyz 0.1171 -0.0091 0.1093 -0.1067 0.0778 0.3248 0.6223 26 Cl :fzzz 0.1127 0.0000 0.1424 -0.0224 0.0646 0.4341 0.5335 Orbital 15 6 H :dxx 0.0468 7 H :dyy -0.0468 18 Cl :dxx 0.6040 19 Cl :dyy -0.6040 21 Cl :dxx -0.4418 22 Cl :dyy 0.4418 24 Cl :fxxz -0.0344 25 Cl :fyyz 0.0344 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0004 -0.0170 -0.0200 0.0103 0.0174 0.0164 0.1574 2 H :px -0.0001 -0.0324 -0.1663 -0.4396 2.8696 -0.2587 -0.1180 3 H :dxz -0.0003 -0.0058 -0.0384 -0.0228 0.2491 0.0548 -0.0669 4 Cl :px -1.0061 0.0155 -1.2147 0.3330 -0.9259 3.9937 0.3024 5 Cl :px -0.0219 -0.9298 -4.7886 1.2561 -3.3517 12.6630 0.9424 6 Cl :px 0.0084 -0.0160 1.7278 -0.4357 1.0018 -6.1530 -0.4448 7 Cl :px 0.0102 -0.0297 3.3176 -0.5209 0.7512 -5.5263 -0.3811 8 Cl :dxz 0.0008 0.0120 0.0044 0.1715 0.1913 0.0864 -1.1632 9 Cl :dxz -0.0005 0.0080 -0.0323 0.6038 1.8147 -0.2237 0.8332 10 Cl :fxxx 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879 11 Cl :fxyy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879 12 Cl :fxzz 0.0017 -0.0038 0.2138 -0.0316 -0.1125 -0.7825 0.0735 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.1378 0.7153 -0.6325 1.7583 2 H :px -0.0000 -2.2467 -1.2388 0.5765 1.7632 3 H :dxz -0.0000 -0.4121 -1.0309 0.2143 1.8779 4 Cl :px 0.0000 1.1572 -0.9121 -2.9790 -0.4084 5 Cl :px 0.0000 3.8032 -3.9404 -12.1189 -1.9413 6 Cl :px -0.0000 -1.4088 1.5329 3.7418 -0.5102 7 Cl :px -0.0000 -1.1411 1.7974 4.7890 0.5299 8 Cl :dxz -0.0000 0.1329 -0.2238 -0.1637 1.5845 9 Cl :dxz -0.0000 -1.5686 -0.3923 0.2063 0.9834 10 Cl :fxxx -0.2041 -0.2908 0.4594 0.9820 0.1415 11 Cl :fxyy 0.6124 -0.2908 0.4594 0.9820 0.1415 12 Cl :fxzz -0.0000 0.8359 0.3103 1.1266 -0.8596 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0004 -0.0170 -0.0200 0.0103 0.0174 0.0164 0.1574 2 H :py -0.0001 -0.0324 -0.1663 -0.4396 2.8696 -0.2587 -0.1180 3 H :dyz -0.0003 -0.0058 -0.0384 -0.0228 0.2491 0.0548 -0.0669 4 Cl :py -1.0061 0.0155 -1.2147 0.3330 -0.9259 3.9937 0.3024 5 Cl :py -0.0219 -0.9298 -4.7886 1.2561 -3.3517 12.6630 0.9424 6 Cl :py 0.0084 -0.0160 1.7278 -0.4357 1.0018 -6.1530 -0.4448 7 Cl :py 0.0102 -0.0297 3.3176 -0.5209 0.7512 -5.5263 -0.3811 8 Cl :dyz 0.0008 0.0120 0.0044 0.1715 0.1913 0.0864 -1.1632 9 Cl :dyz -0.0005 0.0080 -0.0323 0.6038 1.8147 -0.2237 0.8332 10 Cl :fxxy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879 11 Cl :fyyy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879 12 Cl :fyzz 0.0017 -0.0038 0.2138 -0.0316 -0.1125 -0.7825 0.0735 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.1378 0.7153 -0.6325 1.7583 2 H :py 0.0000 -2.2467 -1.2388 0.5765 1.7632 3 H :dyz 0.0000 -0.4121 -1.0309 0.2143 1.8779 4 Cl :py 0.0000 1.1572 -0.9121 -2.9790 -0.4084 5 Cl :py 0.0000 3.8032 -3.9404 -12.1189 -1.9413 6 Cl :py -0.0000 -1.4088 1.5329 3.7418 -0.5102 7 Cl :py -0.0000 -1.1411 1.7974 4.7890 0.5299 8 Cl :dyz 0.0000 0.1329 -0.2238 -0.1637 1.5845 9 Cl :dyz 0.0000 -1.5686 -0.3923 0.2063 0.9834 10 Cl :fxxy 0.6124 -0.2908 0.4594 0.9820 0.1415 11 Cl :fyyy -0.2041 -0.2908 0.4594 0.9820 0.1415 12 Cl :fyzz -0.0000 0.8359 0.3103 1.1266 -0.8596 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0103 -0.0937 -0.0878 1.3097 2 Cl :dxy 0.1658 -1.2079 0.1708 -0.2982 3 Cl :dxy 0.8956 0.8837 -0.0775 -0.2373 4 Cl :fxyz -0.0182 0.0688 0.9422 0.7863 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 08:30:31 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 -104.8057 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5666 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0419 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0244 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0244 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 : -459.9128111413065199 Iter. 1: Coupled cluster CC2 energy : -459.9127965457103073 Iter. 2: Coupled cluster CC2 energy : -459.9132315471374568 Iter. 3: Coupled cluster CC2 energy : -459.9132777822842968 Iter. 4: Coupled cluster CC2 energy : -459.9132734168840102 Iter. 5: Coupled cluster CC2 energy : -459.9132734451315514 Iter. 6: Coupled cluster CC2 energy : -459.9132735520379356 Iter. 7: Coupled cluster CC2 energy : -459.9132735439126805 CC2 energy converged to within 0.10D-07 is -459.913273543913 Final 2-norm of the CC vector function: 1.07068309D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7091848234 Total MP2 energy: -459.9128111413 Total CC2 energy: -459.9132735439 +--------------------------------------------+ ! 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. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5841385979 15.8952198188 2 0.6180706076 16.8185567727 3 0.6633851140 18.0516272155 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.329134946032070 @@ 1 2 -459.295202936297414 @@ 1 3 -459.249888429939517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1522 % Double Excitation Contribution : 3.8478 % ||T1||/||T2|| : 4.9989 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 | | 0.969552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066200 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.060562 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.046745 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.060562 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.046745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0125 % Double Excitation Contribution : 1.9875 % ||T1||/||T2|| : 7.0225 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 | | -0.696043 | | 3 3 | 1 1 | 53 | | 0.696043 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042105 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2688 % Double Excitation Contribution : 2.7312 % ||T1||/||T2|| : 5.9678 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 | | 0.692777 | | 2 2 | 1 1 | 43 | | -0.432084 | | 2 2 | 2 1 | 44 | | -0.223914 | | 3 3 | 1 1 | 53 | | -0.432084 | | 3 3 | 2 1 | 54 | | -0.223914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.034359 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.040968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033052 -------------------------- 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. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5587774768 15.2051086098 2 0.5829163265 15.8619601218 3 0.5971933750 16.2504583748 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.354496067086757 @@ 1 2 -459.330357217445282 @@ 1 3 -459.316080168911640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3856 % Double Excitation Contribution (+/-): 0.1942 % / 0.4202 % ||T1||/||T2|| : 12.7180 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 | | 0.604744 | | 1 1 | 2 2 | 23 | | -0.203864 | | 2 2 | 1 1 | 43 | | -0.511719 | | 3 3 | 1 1 | 53 | | -0.511719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.016923 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.017709 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.017709 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.018126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0281 % Double Excitation Contribution (+/-): 0.2580 % / 0.7139 % ||T1||/||T2|| : 10.0939 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 | | 0.747177 | | 2 2 | 1 1 | 43 | | 0.376320 | | 2 2 | 2 1 | 44 | | 0.234230 | | 3 3 | 1 1 | 53 | | 0.376320 | | 3 3 | 2 1 | 54 | | 0.234230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.021329 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023955 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4807 % Double Excitation Contribution (+/-): 0.1532 % / 0.3661 % ||T1||/||T2|| : 13.8412 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 | | -0.344074 | | 1 1 | 3 2 | 24 | | -0.263628 | | 2 2 | 1 1 | 43 | | 0.280643 | | 2 2 | 2 1 | 44 | | -0.550285 | | 3 3 | 1 1 | 53 | | 0.280643 | | 3 3 | 2 1 | 54 | | -0.550285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.003843 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.003815 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.003185 | | 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | -0.003500 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.005491 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.004137 | | 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.003513 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004455 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006069 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.008827 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004201 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005230 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | 0.004199 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | -0.006059 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.004107 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.009162 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.005911 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005582 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.004368 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.002903 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.004639 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | 0.004380 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.004238 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004221 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.004180 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.003823 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | 0.003104 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003243 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | -0.003536 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | 0.004114 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.005369 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.004478 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.002995 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.003797 | | 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.003513 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004455 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006069 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.008827 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004201 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005230 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | -0.004199 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | -0.006059 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.004107 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.009162 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.005911 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005582 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.004368 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.002903 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.004639 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | 0.004380 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.004238 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004221 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.004180 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.003823 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | 0.003104 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.003243 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | -0.003536 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | 0.004114 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.005369 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.004478 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.002995 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.003797 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007219 | | 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | 0.004255 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.011648 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005149 | | 3 2 3 2 | 4 1 1 1 | 56 43 | (-) 1583 | 0.003660 | | 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003363 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005149 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.006488 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | 0.002970 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003528 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.006488 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | -0.002970 | | 3 2 3 2 | 1 4 1 1 | 53 46 | (-) 1424 | -0.003660 | | 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003363 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003528 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007219 | | 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | 0.004255 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.004364 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004307 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.003862 | | 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | -0.003440 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | 0.004151 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.006136 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003139 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | -0.009912 | | 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | 0.003653 | | 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | -0.004982 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.003929 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.006052 | | 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | 0.006178 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.002885 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.003250 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.005913 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | -0.004151 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004199 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.009912 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.004982 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.006178 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.005913 | | 4 2 3 1 | 1 3 1 2 | 42 13 | (+) 2827 | 0.003243 | | 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | -0.003921 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.003774 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.003921 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.003774 | | 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | 0.003256 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | 0.008030 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008030 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.004364 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004307 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.003862 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | -0.004151 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004199 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.009912 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.004982 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.006178 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.005913 | | 4 3 2 1 | 1 3 1 2 | 21 13 | (+) 3211 | 0.003243 | | 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | -0.003440 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | -0.004151 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.006136 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003139 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | 0.009912 | | 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | 0.003653 | | 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | 0.004982 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.003929 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.006052 | | 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | -0.006178 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.002885 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.003250 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.005913 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.003921 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.003774 | | 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | 0.003921 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.003774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.002882 ******************************************************************************* -------------------------- 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 0.3943272649 10.7301907089 2 0.4960380928 13.4978831270 3 0.5994095263 16.3107629203 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.518946279042325 @@ 2 2 -459.417235451075385 @@ 2 3 -459.313864017573451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2509 % Double Excitation Contribution : 2.7491 % ||T1||/||T2|| : 5.9477 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 | | 0.977768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.036994 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.074520 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7989 % Double Excitation Contribution : 2.2011 % ||T1||/||T2|| : 6.6657 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 | | 0.929280 | | 1 2 | 3 1 | 23 | | 0.256747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.037673 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.033685 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3233 % Double Excitation Contribution : 2.6767 % ||T1||/||T2|| : 6.0299 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 | | -0.282428 | | 1 2 | 3 1 | 23 | | 0.930988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.061827 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.033527 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.041231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032721 ******************************************************************************* -------------------------- 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 0.3837932873 10.4435465969 2 0.4519128406 12.2971739357 3 0.5822204964 15.8430256226 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.529480256651880 @@ 2 2 -459.461360703284527 @@ 2 3 -459.331053047505804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1621 % Double Excitation Contribution (+/-): 0.2311 % / 0.6068 % ||T1||/||T2|| : 10.8788 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 | | 0.980511 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.031199 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022690 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4858 % Double Excitation Contribution (+/-): 0.1187 % / 0.3955 % ||T1||/||T2|| : 13.9099 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 | | 0.892670 | | 1 2 | 3 1 | 23 | | 0.364103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.014562 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.018624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2493 % Double Excitation Contribution (+/-): 0.1910 % / 0.5598 % ||T1||/||T2|| : 11.4980 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 | | -0.389234 | | 1 2 | 3 1 | 23 | | 0.899342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.020455 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017515 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017866 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.020157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017329 ******************************************************************************* -------------------------- 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 0.3943272649 10.7301907089 2 0.4960380928 13.4978831270 3 0.5994095263 16.3107629203 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.518946279042325 @@ 3 2 -459.417235451075385 @@ 3 3 -459.313864017573451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2509 % Double Excitation Contribution : 2.7491 % ||T1||/||T2|| : 5.9477 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 | | 0.977768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057475 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.074520 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.036994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7989 % Double Excitation Contribution : 2.2011 % ||T1||/||T2|| : 6.6657 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 | | 0.929280 | | 1 3 | 3 1 | 27 | | 0.256747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.033685 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.037673 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3233 % Double Excitation Contribution : 2.6767 % ||T1||/||T2|| : 6.0299 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 | | -0.282428 | | 1 3 | 3 1 | 27 | | 0.930988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.033527 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.041231 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.061827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032721 ******************************************************************************* -------------------------- 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 0.3837932873 10.4435465969 2 0.4519128406 12.2971739357 3 0.5822204964 15.8430256226 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.529480256651880 @@ 3 2 -459.461360703284527 @@ 3 3 -459.331053047505804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1621 % Double Excitation Contribution (+/-): 0.2311 % / 0.6068 % ||T1||/||T2|| : 10.8788 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 | | 0.980511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028356 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.031199 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4858 % Double Excitation Contribution (+/-): 0.1187 % / 0.3955 % ||T1||/||T2|| : 13.9099 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 | | 0.892670 | | 1 3 | 3 1 | 27 | | 0.364103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.014562 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.018624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2493 % Double Excitation Contribution (+/-): 0.1910 % / 0.5598 % ||T1||/||T2|| : 11.4980 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 | | -0.389234 | | 1 3 | 3 1 | 27 | | 0.899342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017866 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017515 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.020157 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.020455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017329 ******************************************************************************* -------------------------- 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 0.6180706893 16.8185589952 2 0.6207833074 16.8923730876 3 0.6738768494 18.3371218603 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.295202854621380 @@ 4 2 -459.292490236556091 @@ 4 3 -459.239396694473669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5917 % Double Excitation Contribution : 2.4083 % ||T1||/||T2|| : 6.3658 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 | | 0.694545 | | 3 2 | 1 1 | 9 | | 0.694551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044716 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039310 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039310 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7190 % Double Excitation Contribution : 2.2810 % ||T1||/||T2|| : 6.5453 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 | | -0.691758 | | 3 2 | 1 1 | 9 | | 0.691760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036566 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036566 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036566 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9633 % Double Excitation Contribution : 2.0367 % ||T1||/||T2|| : 6.9354 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 | | 0.693175 | | 3 2 | 2 1 | 10 | | -0.693144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008830 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.008830 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010359 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010361 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.010890 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.006963 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.026573 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010978 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.010781 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.019870 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010608 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.006988 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.026574 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006988 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015452 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.019871 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015452 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.026574 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.019873 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006989 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015452 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.010891 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010979 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.006964 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.010782 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.026575 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.019874 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010608 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.006988 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015452 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009521 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.009522 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.009521 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.012817 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007325 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.012816 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007325 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007325 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009523 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.012816 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007325 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.012817 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008907 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.006961 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.010801 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014654 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.009867 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.008907 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.010667 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019109 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008779 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | -0.006507 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.014653 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.012119 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.006961 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.014290 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011514 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012432 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.006196 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009582 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007095 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012432 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006852 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.006965 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.014655 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.012118 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008907 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.007034 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012118 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.007277 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.006985 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.005887 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012432 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.008945 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.009566 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012940 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012432 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.005714 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.007352 | | 2 1 3 1 | 8 11 1 2 | 26 32 | 2919 | -0.005902 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010538 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.006966 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.010800 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.007035 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014655 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.009867 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.007277 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.008907 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011515 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012432 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.006985 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.008945 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.009568 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.010668 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012942 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009582 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.005888 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.006196 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007095 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008779 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.012120 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012432 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.014291 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019111 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | 0.006507 | | 4 3 1 3 | 2 3 1 1 | 2 55 | 3539 | 0.005902 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006852 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012432 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012432 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.005714 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.007352 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.005708 ******************************************************************************* -------------------------- 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 0.5984821510 16.2855277548 2 0.6226000006 16.9418078250 3 0.6406693536 17.4334999332 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.314791392872053 @@ 4 2 -459.290673543327387 @@ 4 3 -459.272604190280333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.1515 % / 0.4645 % ||T1||/||T2|| : 12.7020 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 | | 0.692429 | | 3 2 | 1 1 | 9 | | 0.692429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016689 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2832 % Double Excitation Contribution (+/-): 0.1547 % / 0.5621 % ||T1||/||T2|| : 11.7690 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 | | -0.698610 | | 3 2 | 1 1 | 9 | | 0.698610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021255 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5446 % Double Excitation Contribution (+/-): 0.1015 % / 0.3539 % ||T1||/||T2|| : 14.7850 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 | | 0.690268 | | 3 2 | 2 1 | 10 | | 0.690270 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004439 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004439 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005153 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002770 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005153 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002770 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005188 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006444 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003238 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004602 | | 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.002830 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004413 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.012190 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003317 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.002812 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004279 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003465 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003820 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.008237 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006887 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004413 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.012190 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003820 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.008237 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003317 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006887 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005188 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003238 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006444 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004602 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.002812 | | 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.002830 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004279 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003465 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002894 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004651 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.005048 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.003413 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.003317 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006027 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.005048 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.002776 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.006008 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.006210 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004086 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003260 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.003628 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.002805 | | 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | -0.003148 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.004776 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003504 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003504 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002894 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.002776 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.006210 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.003628 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.002805 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004651 | | 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | 0.003148 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003386 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.004776 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.003714 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003378 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005608 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.007197 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004825 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003077 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004395 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002845 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003278 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005115 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007662 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | -0.003597 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.002860 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.003523 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004674 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004670 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008115 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003863 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004158 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.002921 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.002714 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.004776 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003520 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003097 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.003522 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004670 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | -0.002964 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003398 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005436 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003451 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.005928 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003649 | | 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | -0.002819 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002766 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005329 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006137 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003661 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004266 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003516 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004529 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005888 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.002754 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003605 | | 2 1 3 1 | 8 11 1 2 | 26 32 | (-) 2919 | -0.002855 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004126 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.002860 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.003713 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003378 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003398 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005608 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.007197 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004825 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003649 | | 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | -0.002819 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003077 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004395 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003863 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004158 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003661 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004266 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003516 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004529 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003278 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005115 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005888 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | 0.002964 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.004776 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004674 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002766 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.002921 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.002714 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003520 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | -0.003597 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005436 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.003451 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005929 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006137 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008115 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005329 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007662 | | 4 3 1 3 | 2 3 1 1 | 2 55 | (-) 3539 | -0.002855 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003097 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.002754 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003605 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002844 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.002699 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 : -459.9132735439126805 Iter. 1: Coupled cluster CCSD energy : -459.9288745370955667 Iter. 2: Coupled cluster CCSD energy : -459.9327304562715995 Iter. 3: Coupled cluster CCSD energy : -459.9327082669934157 Iter. 4: Coupled cluster CCSD energy : -459.9326990331938987 Iter. 5: Coupled cluster CCSD energy : -459.9326979158631161 Iter. 6: Coupled cluster CCSD energy : -459.9326984947045958 Iter. 7: Coupled cluster CCSD energy : -459.9326987479510080 Iter. 8: Coupled cluster CCSD energy : -459.9326987148278931 Iter. 9: Coupled cluster CCSD energy : -459.9326987159313944 CCSD energy converged to within 0.10D-07 is -459.932698715931 Final 2-norm of the CC vector function: 2.37670550D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7091848234 Total RSTAR energy: -459.9132735439 Total CCSD energy: -459.9326987159 +--------------------------------------------+ ! 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 0.5768022875 15.6955886572 2 0.6130661505 16.6823785679 3 0.6552115850 17.8292141794 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.355896428474750 @@ 1 2 -459.319632565410927 @@ 1 3 -459.277487130890620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2910 % Double Excitation Contribution : 5.7090 % ||T1||/||T2|| : 4.0640 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 | | 0.959955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.075740 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.061592 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.059620 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.061592 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.059620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8864 % Double Excitation Contribution : 3.1136 % ||T1||/||T2|| : 5.5783 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 | | -0.692174 | | 3 3 | 1 1 | 53 | | 0.692174 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052904 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2999 % Double Excitation Contribution : 4.7001 % ||T1||/||T2|| : 4.5029 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 | | 0.707521 | | 2 2 | 1 1 | 43 | | -0.403041 | | 2 2 | 2 1 | 44 | | -0.228886 | | 3 3 | 1 1 | 53 | | -0.403041 | | 3 3 | 2 1 | 54 | | -0.228886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.047370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043359 -------------------------- 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 0.5556841529 15.1209349851 2 0.5774294378 15.7126542863 3 0.5934717659 16.1491882393 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.377014562989075 @@ 1 2 -459.355269278123671 @@ 1 3 -459.339226950045713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0451 % Double Excitation Contribution (+/-): 0.2309 % / 0.7240 % ||T1||/||T2|| : 10.1847 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 | | 0.681539 | | 2 2 | 1 1 | 43 | | -0.461963 | | 3 3 | 1 1 | 53 | | -0.461963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.022369 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.021047 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.021515 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.021047 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.021515 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7401 % Double Excitation Contribution (+/-): 0.2566 % / 1.0032 % ||T1||/||T2|| : 8.8529 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 | | 0.674295 | | 2 2 | 1 1 | 43 | | 0.433193 | | 2 2 | 2 1 | 44 | | 0.235809 | | 3 3 | 1 1 | 53 | | 0.433193 | | 3 3 | 2 1 | 54 | | 0.235809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.022797 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023735 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2242 % Double Excitation Contribution (+/-): 0.1684 % / 0.6074 % ||T1||/||T2|| : 11.3092 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 | | -0.373872 | | 1 1 | 3 2 | 24 | | -0.274406 | | 2 2 | 1 1 | 43 | | 0.287825 | | 2 2 | 2 1 | 44 | | -0.535349 | | 3 3 | 1 1 | 53 | | 0.287825 | | 3 3 | 2 1 | 54 | | -0.535349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.004057 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005030 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004343 | | 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | -0.004371 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003600 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.008448 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005082 | | 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.003765 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004096 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.005801 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.011876 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004196 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.007158 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | 0.003894 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | -0.007884 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.003774 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010881 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.009739 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005913 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.006029 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003842 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.005054 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | 0.003941 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.007493 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004443 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.005459 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004478 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | 0.003958 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | -0.003940 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | 0.004962 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.005904 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.004894 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.004102 | | 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.003765 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004096 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.005801 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.011876 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004196 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.007158 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | -0.003894 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | -0.007884 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.003774 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010881 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.009739 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005913 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.006029 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003842 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.005054 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | 0.003941 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.007493 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004443 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.005459 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004478 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | 0.003958 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | -0.003940 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | 0.004962 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.005904 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.004894 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.004102 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009971 | | 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | 0.004375 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.014041 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005689 | | 3 2 3 2 | 4 1 1 1 | 56 43 | (-) 1583 | 0.003524 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005689 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.006723 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003586 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.006723 | | 3 2 3 2 | 1 4 1 1 | 53 46 | (-) 1424 | -0.003524 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003586 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009971 | | 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | 0.004375 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.004793 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004466 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004614 | | 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | -0.004459 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | 0.004864 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.008575 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003665 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | -0.012316 | | 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | 0.005494 | | 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | -0.006292 | | 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | 0.003945 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005310 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.009752 | | 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | 0.008423 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004109 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.003941 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.003988 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007239 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | -0.004864 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.003894 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.012316 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.006292 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.008423 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007239 | | 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | -0.004799 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.006818 | | 1 1 2 2 | 5 4 1 1 | 25 24 | (-) 2277 | -0.003945 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.004799 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006818 | | 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | 0.004447 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | 0.008213 | | 4 1 3 2 | 1 5 1 1 | 42 25 | (-) 2839 | -0.003945 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008213 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.004793 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004466 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004614 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | -0.004864 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.003894 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.012316 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.006292 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.008423 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007239 | | 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | -0.004459 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | -0.004864 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.008575 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003665 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | 0.012316 | | 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | 0.005494 | | 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | 0.006292 | | 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.003945 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005310 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.009752 | | 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | -0.008423 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004109 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.003941 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.003988 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007239 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.004799 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006818 | | 1 4 3 2 | 5 1 1 1 | 29 21 | (-) 3415 | 0.003945 | | 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | 0.004799 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.006818 | | 1 1 3 3 | 5 4 1 1 | 29 28 | (-) 3422 | 0.003945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.003523 ******************************************************************************* -------------------------- 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 0.3924881152 10.6801448993 2 0.4917178089 13.3803222212 3 0.5939529414 16.1622816906 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.540210600778153 @@ 2 2 -459.440980907018115 @@ 2 3 -459.338745774548045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4107 % Double Excitation Contribution : 3.5893 % ||T1||/||T2|| : 5.1827 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 | | 0.972885 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.083958 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.059857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6251 % Double Excitation Contribution : 3.3749 % ||T1||/||T2|| : 5.3508 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 | | 0.921921 | | 1 2 | 3 1 | 23 | | 0.257630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.046917 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.056527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9368 % Double Excitation Contribution : 4.0632 % ||T1||/||T2|| : 4.8592 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 | | -0.282959 | | 1 2 | 3 1 | 23 | | 0.922496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.076974 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.040983 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.046297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040315 ******************************************************************************* -------------------------- 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 0.3821173929 10.3979431919 2 0.4491004973 12.2206461800 3 0.5780605776 15.7298284750 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.550581323015820 @@ 2 2 -459.483598218665747 @@ 2 3 -459.354638138283349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9728 % Double Excitation Contribution (+/-): 0.2215 % / 0.8057 % ||T1||/||T2|| : 9.8158 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 | | 0.978930 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.035388 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022329 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.030527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2629 % Double Excitation Contribution (+/-): 0.1225 % / 0.6146 % ||T1||/||T2|| : 11.6050 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 | | 0.891096 | | 1 2 | 3 1 | 23 | | 0.364997 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9548 % Double Excitation Contribution (+/-): 0.1924 % / 0.8528 % ||T1||/||T2|| : 9.7302 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 | | -0.389326 | | 1 2 | 3 1 | 23 | | 0.897421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025129 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.023148 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020447 ******************************************************************************* -------------------------- 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 0.3924881152 10.6801448993 2 0.4917178089 13.3803222212 3 0.5939529414 16.1622816906 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.540210600778153 @@ 3 2 -459.440980907018115 @@ 3 3 -459.338745774548045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4107 % Double Excitation Contribution : 3.5893 % ||T1||/||T2|| : 5.1827 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 | | 0.972885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.059857 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.083958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6251 % Double Excitation Contribution : 3.3749 % ||T1||/||T2|| : 5.3508 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 | | 0.921921 | | 1 3 | 3 1 | 27 | | 0.257630 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.046917 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.056527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9368 % Double Excitation Contribution : 4.0632 % ||T1||/||T2|| : 4.8592 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 | | -0.282959 | | 1 3 | 3 1 | 27 | | 0.922496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.040983 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.046297 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.076974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040315 ******************************************************************************* -------------------------- 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 0.3821173929 10.3979431919 2 0.4491004973 12.2206461800 3 0.5780605776 15.7298284750 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.550581323015820 @@ 3 2 -459.483598218665747 @@ 3 3 -459.354638138283349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9728 % Double Excitation Contribution (+/-): 0.2215 % / 0.8057 % ||T1||/||T2|| : 9.8158 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 | | 0.978930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.030527 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.035388 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2629 % Double Excitation Contribution (+/-): 0.1225 % / 0.6146 % ||T1||/||T2|| : 11.6050 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 | | 0.891096 | | 1 3 | 3 1 | 27 | | 0.364997 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9548 % Double Excitation Contribution (+/-): 0.1924 % / 0.8528 % ||T1||/||T2|| : 9.7302 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 | | -0.389326 | | 1 3 | 3 1 | 27 | | 0.897421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.023148 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023683 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020447 ******************************************************************************* -------------------------- 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 0.6130661546 16.6823786777 2 0.6155215985 16.7491947066 3 0.6664563002 18.1351984430 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.319632561378853 @@ 4 2 -459.317177117419590 @@ 4 3 -459.266242415762690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2224 % Double Excitation Contribution : 3.7776 % ||T1||/||T2|| : 5.0470 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 | | 0.689798 | | 3 2 | 1 1 | 9 | | 0.689798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057818 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047627 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047627 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4121 % Double Excitation Contribution : 3.5879 % ||T1||/||T2|| : 5.1837 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 | | -0.686633 | | 3 2 | 1 1 | 9 | | 0.686633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044673 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044673 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044673 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5297 % Double Excitation Contribution : 3.4703 % ||T1||/||T2|| : 5.2741 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 | | 0.687734 | | 3 2 | 2 1 | 10 | | -0.687733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009696 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009696 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009744 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009744 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.013879 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008993 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033493 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015669 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.013756 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.027586 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014545 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009641 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033493 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009641 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.008344 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | -0.007773 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019171 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.027585 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019171 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033493 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.027586 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009641 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019171 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.013879 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015669 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008993 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.013756 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033493 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.027586 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014545 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.008344 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | 0.007773 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009641 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019171 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007938 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014589 | | 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.007938 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.014589 | | 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.007938 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.014589 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.015580 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015580 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007938 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014589 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.015580 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015579 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007573 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012030 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.007939 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017247 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022327 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013917 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007573 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012030 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.012175 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022046 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008539 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022327 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.020973 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.007939 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.022690 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017039 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018023 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010400 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007567 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018023 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.007939 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022327 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007573 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.020973 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012030 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.011308 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.010292 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.020973 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010751 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010431 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007663 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018023 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.010270 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.010150 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012670 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018023 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008046 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011913 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.007939 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017247 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.011308 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022327 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013917 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010751 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012030 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017039 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018023 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010431 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.010270 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.010150 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.012175 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012670 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010400 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007573 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007567 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008539 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.010292 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.020973 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007663 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018023 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.022690 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022046 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018023 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018023 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008046 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.007451 ******************************************************************************* -------------------------- 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 0.5953767945 16.2010267049 2 0.6167727302 16.7832397319 3 0.6366530888 17.3242118075 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.337321921428952 @@ 4 2 -459.315925985724164 @@ 4 3 -459.296045627140870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1350 % Double Excitation Contribution (+/-): 0.1473 % / 0.7177 % ||T1||/||T2|| : 10.7053 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 | | 0.691080 | | 3 2 | 1 1 | 9 | | 0.691080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020627 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9136 % Double Excitation Contribution (+/-): 0.1593 % / 0.9271 % ||T1||/||T2|| : 9.5417 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 | | -0.697828 | | 3 2 | 1 1 | 9 | | 0.697828 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027343 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2899 % Double Excitation Contribution (+/-): 0.1079 % / 0.6022 % ||T1||/||T2|| : 11.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.689459 | | 3 2 | 2 1 | 10 | | 0.689459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004945 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004945 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005587 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.003497 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005587 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.003497 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006776 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007111 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005013 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004906 | | 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.003735 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004334 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.016700 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004766 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004953 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004348 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.012734 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008927 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004334 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.016700 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004348 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.012734 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004766 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008927 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006776 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005013 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007111 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004906 | | 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.003735 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004953 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004726 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003520 | | 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004039 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.007753 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.003613 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003520 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004775 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004039 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006121 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.007753 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003699 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005656 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.007798 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004349 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003404 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.003984 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003527 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005240 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003469 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003469 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003699 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.007798 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.003984 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003527 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004726 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003555 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005240 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004432 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004643 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006118 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011573 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007049 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003820 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003402 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006167 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003398 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.006148 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008538 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004110 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.003667 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007097 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012435 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005333 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005761 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005359 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003894 | | 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003545 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004110 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007097 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005518 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.003641 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.004900 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005448 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004267 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.010846 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005473 | | 2 1 3 1 | 1 1 1 2 | 19 22 | (-) 2632 | -0.003401 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005689 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003807 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009111 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003633 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005122 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003450 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005165 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006131 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004287 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004357 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004432 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004643 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005518 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006118 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011573 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007049 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005473 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003402 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006167 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005333 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005761 | | 4 2 1 2 | 1 3 2 1 | 5 45 | (-) 3262 | -0.003401 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003633 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005122 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003450 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005165 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003398 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.006148 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006131 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005359 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003820 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.003667 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003894 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.003641 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.004900 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005448 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004267 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.010846 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003807 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009111 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012435 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005689 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008538 | | 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003545 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004287 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003371 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -459.9326987159313944 Iter. 1: Coupled cluster CC3 energy : -459.9394426727327527 Iter. 2: Coupled cluster CC3 energy : -459.9398322318722308 Iter. 3: Coupled cluster CC3 energy : -459.9399035042892478 Iter. 4: Coupled cluster CC3 energy : -459.9399050902089812 Iter. 5: Coupled cluster CC3 energy : -459.9399046173226679 Iter. 6: Coupled cluster CC3 energy : -459.9399047223789694 Iter. 7: Coupled cluster CC3 energy : -459.9399047488969359 Iter. 8: Coupled cluster CC3 energy : -459.9399047458931591 CC3 energy converged to within 0.10D-07 is -459.939904745893 Final 2-norm of the CC vector function: 2.63045183D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7091848234 Total RSTAR energy: -459.9326987159 Total CC3 energy: -459.9399047459 +--------------------------------------------+ ! 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= 0.655212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5739903317 15.6190714481 2 0.6111423567 16.6300294739 3 0.6531758484 17.7738189688 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.365914414213591 @@ 1 2 -459.328762389238079 @@ 1 3 -459.286728897443709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9496 % Double Excitation Contribution : 7.0504 % ||T1||/||T2|| : 3.6309 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 | | 0.953035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.084567 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.071948 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.067517 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.071948 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.067517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192821 Printed all double excitations greater than 0.053105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4326 % Double Excitation Contribution : 3.5674 % ||T1||/||T2|| : 5.1992 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 | | -0.690785 | | 3 3 | 1 1 | 53 | | 0.690785 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056935 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5168 % Double Excitation Contribution : 5.4832 % ||T1||/||T2|| : 4.1518 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 | | 0.694164 | | 2 2 | 1 1 | 43 | | -0.415508 | | 2 2 | 2 1 | 44 | | -0.220809 | | 3 3 | 1 1 | 53 | | -0.415508 | | 3 3 | 2 1 | 54 | | -0.220809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.051370 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.049701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046832 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= 0.653176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573991 15.619087 2 0.611144 16.630067 3 0.653177 17.773854 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.286727626150366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9496 % Double Excitation Contribution : 7.0504 % ||T1||/||T2|| : 3.6309 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 | | 0.953035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.084567 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.071948 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.067517 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.071948 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.067517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192821 Printed all double excitations greater than 0.053105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4326 % Double Excitation Contribution : 3.5674 % ||T1||/||T2|| : 5.1992 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 | | -0.690785 | | 3 3 | 1 1 | 53 | | 0.690785 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056935 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5168 % Double Excitation Contribution : 5.4832 % ||T1||/||T2|| : 4.1518 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 | | 0.694164 | | 2 2 | 1 1 | 43 | | -0.415508 | | 2 2 | 2 1 | 44 | | -0.220809 | | 3 3 | 1 1 | 53 | | -0.415508 | | 3 3 | 2 1 | 54 | | -0.220809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.051370 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.049701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046832 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= 0.611144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574038 15.620373 2 0.611194 16.631444 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.328710388400509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9736 % Double Excitation Contribution : 7.0264 % ||T1||/||T2|| : 3.6376 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 | | 0.953163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.084413 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.071727 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.067384 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.071727 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.067384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192846 Printed all double excitations greater than 0.053015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4394 % Double Excitation Contribution : 3.5606 % ||T1||/||T2|| : 5.2044 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 | | -0.690810 | | 3 3 | 1 1 | 53 | | 0.690810 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056864 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037739 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574079 15.621480 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.365825887392077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9943 % Double Excitation Contribution : 7.0057 % ||T1||/||T2|| : 3.6434 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 | | 0.953271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.084284 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.071553 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.067271 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.071553 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.067271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052936 -------------------------- 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= 0.593472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5544310176 15.0868354386 2 0.5758357915 15.6692889642 3 0.5928699172 16.1328111042 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.385473728264685 @@ 1 2 -459.364068954398249 @@ 1 3 -459.347034828665471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8107 % Double Excitation Contribution (+/-): 0.2841 % / 0.9052 % ||T1||/||T2|| : 9.1149 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 | | 0.703809 | | 2 2 | 1 1 | 43 | | -0.445984 | | 3 3 | 1 1 | 53 | | -0.445984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025869 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025456 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025019 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025456 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5078 % Double Excitation Contribution (+/-): 0.3113 % / 1.1809 % ||T1||/||T2|| : 8.1251 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 | | 0.648055 | | 2 2 | 1 1 | 43 | | 0.459643 | | 2 2 | 2 1 | 44 | | 0.222749 | | 3 3 | 1 1 | 53 | | 0.459643 | | 3 3 | 2 1 | 54 | | 0.222749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.024788 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026624 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1285 % Double Excitation Contribution (+/-): 0.1872 % / 0.6843 % ||T1||/||T2|| : 10.6652 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 | | -0.385684 | | 1 1 | 3 2 | 24 | | -0.277859 | | 2 2 | 1 1 | 43 | | 0.281061 | | 2 2 | 2 1 | 44 | | -0.534078 | | 3 3 | 1 1 | 53 | | 0.281061 | | 3 3 | 2 1 | 54 | | -0.534078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.004221 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005480 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004701 | | 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | -0.004822 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003755 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.009360 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005389 | | 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.003842 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004172 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006330 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.012931 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004532 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.007732 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | 0.004115 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | -0.008409 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.004211 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.012367 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.010891 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.006370 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.006364 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003904 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.005477 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | 0.004364 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.008164 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004728 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.005739 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004664 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | 0.003980 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | -0.004140 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | 0.005192 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.006245 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005215 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.004238 | | 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.003842 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004172 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006330 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.012931 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004532 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.007732 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | -0.004115 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | -0.008409 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.004211 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.012367 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.010891 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.006370 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.006364 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003904 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.005477 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | 0.004364 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.008164 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004728 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.005739 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004664 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | 0.003980 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | -0.004140 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | 0.005192 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.006245 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005215 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.004238 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010636 | | 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | 0.004404 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.015426 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006259 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006259 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.007093 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.007093 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010636 | | 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | 0.004404 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.004886 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004615 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004784 | | 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | -0.004633 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | 0.005009 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009163 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003996 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | -0.012980 | | 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | 0.005992 | | 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | -0.006527 | | 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | 0.004214 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005704 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.010745 | | 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | 0.008904 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004395 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004164 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004108 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007319 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | -0.005009 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004115 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.012980 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.006527 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.008904 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007319 | | 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | -0.005281 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.007875 | | 1 1 2 2 | 5 4 1 1 | 25 24 | (-) 2277 | -0.004379 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005281 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.007875 | | 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | 0.004942 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | 0.008368 | | 4 1 3 2 | 1 5 1 1 | 42 25 | (-) 2839 | -0.004379 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008368 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.004886 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004615 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004784 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | -0.005009 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004115 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.012980 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.006527 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.008904 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007319 | | 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | -0.004633 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | -0.005009 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009163 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003996 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | 0.012980 | | 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | 0.005992 | | 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | 0.006527 | | 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.004214 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005704 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.010745 | | 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | -0.008904 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004395 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004164 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004108 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007319 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005281 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.007875 | | 1 4 3 2 | 5 1 1 1 | 29 21 | (-) 3415 | 0.004379 | | 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | 0.005281 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.007875 | | 1 1 3 3 | 5 4 1 1 | 29 28 | (-) 3422 | 0.004379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003734 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= 0.592870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554431 15.086826 2 0.575835 15.669277 3 0.592870 16.132814 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 -459.347034723316256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8106 % Double Excitation Contribution (+/-): 0.2841 % / 0.9053 % ||T1||/||T2|| : 9.1147 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 | | 0.703824 | | 2 2 | 1 1 | 43 | | -0.445974 | | 3 3 | 1 1 | 53 | | -0.445974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025870 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025457 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025019 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025457 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5079 % Double Excitation Contribution (+/-): 0.3113 % / 1.1808 % ||T1||/||T2|| : 8.1251 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 | | 0.648039 | | 2 2 | 1 1 | 43 | | 0.459655 | | 2 2 | 2 1 | 44 | | 0.222748 | | 3 3 | 1 1 | 53 | | 0.459655 | | 3 3 | 2 1 | 54 | | 0.222748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.024788 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026624 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1285 % Double Excitation Contribution (+/-): 0.1872 % / 0.6843 % ||T1||/||T2|| : 10.6653 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 | | -0.385685 | | 1 1 | 3 2 | 24 | | -0.277860 | | 2 2 | 1 1 | 43 | | 0.281058 | | 2 2 | 2 1 | 44 | | -0.534080 | | 3 3 | 1 1 | 53 | | 0.281058 | | 3 3 | 2 1 | 54 | | -0.534080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.004220 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005480 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004701 | | 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | -0.004822 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003755 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.009360 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005389 | | 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.003842 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004171 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006330 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.012931 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004532 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.007732 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | 0.004115 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | -0.008409 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.004210 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.012367 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.010891 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.006370 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.006364 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003904 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.005476 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | 0.004364 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.008164 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004728 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.005739 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004664 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | 0.003980 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | -0.004140 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | 0.005192 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.006245 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005215 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.004238 | | 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.003842 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004171 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006330 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.012931 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004532 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.007732 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | -0.004115 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | -0.008409 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.004210 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.012367 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.010891 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.006370 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.006364 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003904 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.005476 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | 0.004364 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.008164 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004728 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.005739 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004664 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | 0.003980 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | -0.004140 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | 0.005192 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.006245 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005215 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.004238 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010636 | | 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | 0.004404 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.015426 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006259 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006259 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.007093 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.007093 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010636 | | 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | 0.004404 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.004886 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004616 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004784 | | 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | -0.004633 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | 0.005009 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009163 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003996 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | -0.012980 | | 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | 0.005992 | | 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | -0.006527 | | 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | 0.004214 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005704 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.010745 | | 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | 0.008904 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004395 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004164 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004108 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007319 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | -0.005009 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004115 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.012980 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.006527 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.008904 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007319 | | 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | -0.005281 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.007875 | | 1 1 2 2 | 5 4 1 1 | 25 24 | (-) 2277 | -0.004379 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005281 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.007875 | | 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | 0.004942 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | 0.008368 | | 4 1 3 2 | 1 5 1 1 | 42 25 | (-) 2839 | -0.004379 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008368 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.004886 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004616 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004784 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | -0.005009 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004115 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.012980 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.006527 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.008904 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007319 | | 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | -0.004633 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | -0.005009 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009163 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003996 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | 0.012980 | | 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | 0.005992 | | 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | 0.006527 | | 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.004214 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005704 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.010745 | | 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | -0.008904 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004395 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004164 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004108 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007319 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005281 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.007875 | | 1 4 3 2 | 5 1 1 1 | 29 21 | (-) 3415 | 0.004379 | | 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | 0.005281 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.007875 | | 1 1 3 3 | 5 4 1 1 | 29 28 | (-) 3422 | 0.004379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003734 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= 0.575835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554443 15.087148 2 0.575849 15.669647 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.364055802386645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8120 % Double Excitation Contribution (+/-): 0.2837 % / 0.9043 % ||T1||/||T2|| : 9.1201 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 | | 0.703760 | | 2 2 | 1 1 | 43 | | -0.446024 | | 3 3 | 1 1 | 53 | | -0.446024 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025854 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025429 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025003 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025429 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5093 % Double Excitation Contribution (+/-): 0.3110 % / 1.1797 % ||T1||/||T2|| : 8.1292 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 | | 0.648129 | | 2 2 | 1 1 | 43 | | 0.459612 | | 2 2 | 2 1 | 44 | | 0.222732 | | 3 3 | 1 1 | 53 | | 0.459612 | | 3 3 | 2 1 | 54 | | 0.222732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.024773 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026599 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024419 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554458 15.087568 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.385446812493683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8136 % Double Excitation Contribution (+/-): 0.2833 % / 0.9031 % ||T1||/||T2|| : 9.1264 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 | | 0.703799 | | 2 2 | 1 1 | 43 | | -0.446005 | | 3 3 | 1 1 | 53 | | -0.446005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025835 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025397 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024983 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025397 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021784 ******************************************************************************* -------------------------- 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= 0.593953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3904032652 10.6234132462 2 0.4901903021 13.3387566466 3 0.5918826946 16.1059474107 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.549501480691674 @@ 2 2 -459.449714443786320 @@ 2 3 -459.348022051267435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7752 % Double Excitation Contribution : 4.2248 % ||T1||/||T2|| : 4.7613 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 | | 0.969664 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.093242 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2549 % Double Excitation Contribution : 3.7451 % ||T1||/||T2|| : 5.0697 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 | | 0.921244 | | 1 2 | 3 1 | 23 | | 0.254875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.051628 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.041674 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3272 % Double Excitation Contribution : 4.6728 % ||T1||/||T2|| : 4.5167 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 | | -0.279245 | | 1 2 | 3 1 | 23 | | 0.920295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.083580 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045481 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.051977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043233 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= 0.591883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390404 10.623435 2 0.490192 13.338807 3 0.591884 16.105983 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.348020750346109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7752 % Double Excitation Contribution : 4.2248 % ||T1||/||T2|| : 4.7613 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 | | 0.969664 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.093242 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2549 % Double Excitation Contribution : 3.7451 % ||T1||/||T2|| : 5.0697 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 | | 0.921244 | | 1 2 | 3 1 | 23 | | 0.254874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.051628 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.041674 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3272 % Double Excitation Contribution : 4.6728 % ||T1||/||T2|| : 4.5167 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 | | -0.279241 | | 1 2 | 3 1 | 23 | | 0.920296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.083580 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045481 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.051977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043233 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= 0.490192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390497 10.625960 2 0.490301 13.341760 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= 0.490301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390497 10.625958 2 0.490301 13.341757 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.449604181703819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8022 % Double Excitation Contribution : 4.1978 % ||T1||/||T2|| : 4.7772 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 | | 0.969803 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.092805 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2675 % Double Excitation Contribution : 3.7325 % ||T1||/||T2|| : 5.0785 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 | | 0.921323 | | 1 2 | 3 1 | 23 | | 0.254855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.051450 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.041477 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038639 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390585 10.628367 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.549319447353355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8259 % Double Excitation Contribution : 4.1741 % ||T1||/||T2|| : 4.7913 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 | | 0.969923 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.092424 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040861 ******************************************************************************* -------------------------- 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= 0.578061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3804251458 10.3518948067 2 0.4483890228 12.2012859746 3 0.5765169467 15.6878241409 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.559479600050054 @@ 2 2 -459.491515723104612 @@ 2 3 -459.363387799165992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7786 % Double Excitation Contribution (+/-): 0.2722 % / 0.9492 % ||T1||/||T2|| : 8.9928 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 | | 0.978065 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039433 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026335 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1822 % Double Excitation Contribution (+/-): 0.1375 % / 0.6802 % ||T1||/||T2|| : 11.0128 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 | | 0.892339 | | 1 2 | 3 1 | 23 | | 0.362042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018801 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7787 % Double Excitation Contribution (+/-): 0.2316 % / 0.9896 % ||T1||/||T2|| : 8.9935 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 | | -0.386887 | | 1 2 | 3 1 | 23 | | 0.897624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.027354 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022625 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025640 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.026547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 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= 0.576517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380424 10.351871 2 0.448390 12.201300 3 0.576517 15.687813 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.363388211713357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7786 % Double Excitation Contribution (+/-): 0.2722 % / 0.9492 % ||T1||/||T2|| : 8.9928 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 | | 0.978065 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039433 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026335 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1822 % Double Excitation Contribution (+/-): 0.1375 % / 0.6802 % ||T1||/||T2|| : 11.0128 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 | | 0.892339 | | 1 2 | 3 1 | 23 | | 0.362041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018801 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7787 % Double Excitation Contribution (+/-): 0.2316 % / 0.9896 % ||T1||/||T2|| : 8.9935 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 | | -0.386885 | | 1 2 | 3 1 | 23 | | 0.897625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.027354 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022625 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025640 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.026547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 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= 0.448390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380526 10.354626 2 0.448497 12.204212 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= 0.448497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380526 10.354628 2 0.448497 12.204211 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.491408228139449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7886 % Double Excitation Contribution (+/-): 0.2696 % / 0.9418 % ||T1||/||T2|| : 9.0306 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 | | 0.978116 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039198 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026094 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1852 % Double Excitation Contribution (+/-): 0.1369 % / 0.6779 % ||T1||/||T2|| : 11.0334 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 | | 0.892372 | | 1 2 | 3 1 | 23 | | 0.362028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018716 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018053 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380578 10.356054 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.559326767120979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.2683 % / 0.9384 % ||T1||/||T2|| : 9.0482 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 | | 0.978141 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039096 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025994 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 ******************************************************************************* -------------------------- 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= 0.593953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3904032652 10.6234132462 2 0.4901903021 13.3387566466 3 0.5918826946 16.1059474107 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.549501480691674 @@ 3 2 -459.449714443786320 @@ 3 3 -459.348022051267435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7752 % Double Excitation Contribution : 4.2248 % ||T1||/||T2|| : 4.7613 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 | | 0.969664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069361 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.093242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2549 % Double Excitation Contribution : 3.7451 % ||T1||/||T2|| : 5.0697 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 | | 0.921244 | | 1 3 | 3 1 | 27 | | 0.254875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.041674 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.051628 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3272 % Double Excitation Contribution : 4.6728 % ||T1||/||T2|| : 4.5167 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 | | -0.279245 | | 1 3 | 3 1 | 27 | | 0.920295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045481 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.051977 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.083580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043233 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= 0.591883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390404 10.623435 2 0.490192 13.338807 3 0.591884 16.105983 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.348020750346109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7752 % Double Excitation Contribution : 4.2248 % ||T1||/||T2|| : 4.7613 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 | | 0.969664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069361 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.093242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2549 % Double Excitation Contribution : 3.7451 % ||T1||/||T2|| : 5.0697 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 | | 0.921244 | | 1 3 | 3 1 | 27 | | 0.254874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.041674 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.051628 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3272 % Double Excitation Contribution : 4.6728 % ||T1||/||T2|| : 4.5167 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 | | -0.279241 | | 1 3 | 3 1 | 27 | | 0.920296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045481 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.051977 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.083580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043233 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= 0.490192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390497 10.625960 2 0.490301 13.341760 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= 0.490301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390497 10.625958 2 0.490301 13.341757 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.449604181703819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8022 % Double Excitation Contribution : 4.1978 % ||T1||/||T2|| : 4.7772 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 | | 0.969803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068920 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.092805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2675 % Double Excitation Contribution : 3.7325 % ||T1||/||T2|| : 5.0785 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 | | 0.921323 | | 1 3 | 3 1 | 27 | | 0.254855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.041477 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.051450 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038639 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390585 10.628367 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.549319447353355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8259 % Double Excitation Contribution : 4.1741 % ||T1||/||T2|| : 4.7913 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 | | 0.969923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068528 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.092424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040861 ******************************************************************************* -------------------------- 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= 0.578061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3804251458 10.3518948067 2 0.4483890228 12.2012859746 3 0.5765169467 15.6878241409 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.559479600050054 @@ 3 2 -459.491515723104612 @@ 3 3 -459.363387799165992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7786 % Double Excitation Contribution (+/-): 0.2722 % / 0.9492 % ||T1||/||T2|| : 8.9928 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 | | 0.978065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035288 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039433 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1822 % Double Excitation Contribution (+/-): 0.1375 % / 0.6802 % ||T1||/||T2|| : 11.0128 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 | | 0.892339 | | 1 3 | 3 1 | 27 | | 0.362042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018801 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7787 % Double Excitation Contribution (+/-): 0.2316 % / 0.9896 % ||T1||/||T2|| : 8.9935 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 | | -0.386887 | | 1 3 | 3 1 | 27 | | 0.897624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025640 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022625 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.026547 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.027354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 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= 0.576517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380424 10.351871 2 0.448390 12.201300 3 0.576517 15.687813 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.363388211713357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7786 % Double Excitation Contribution (+/-): 0.2722 % / 0.9492 % ||T1||/||T2|| : 8.9928 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 | | 0.978065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035288 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039433 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1822 % Double Excitation Contribution (+/-): 0.1375 % / 0.6802 % ||T1||/||T2|| : 11.0128 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 | | 0.892339 | | 1 3 | 3 1 | 27 | | 0.362041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018801 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7787 % Double Excitation Contribution (+/-): 0.2316 % / 0.9896 % ||T1||/||T2|| : 8.9935 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 | | -0.386885 | | 1 3 | 3 1 | 27 | | 0.897625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025640 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022625 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.026547 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.027354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 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= 0.448390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380526 10.354626 2 0.448497 12.204212 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= 0.448497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380526 10.354628 2 0.448497 12.204211 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.491408228139449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7886 % Double Excitation Contribution (+/-): 0.2696 % / 0.9418 % ||T1||/||T2|| : 9.0306 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 | | 0.978116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035011 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039198 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1852 % Double Excitation Contribution (+/-): 0.1369 % / 0.6779 % ||T1||/||T2|| : 11.0334 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 | | 0.892372 | | 1 3 | 3 1 | 27 | | 0.362028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018716 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018053 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380578 10.356054 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.559326767120979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.2683 % / 0.9384 % ||T1||/||T2|| : 9.0482 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 | | 0.978141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034897 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039096 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 ******************************************************************************* -------------------------- 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= 0.666456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6111298785 16.6296899258 2 0.6137396746 16.7007060895 3 0.6657606538 18.1162689422 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.328774867403126 @@ 4 2 -459.326165071327694 @@ 4 3 -459.274144092100073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6612 % Double Excitation Contribution : 4.3388 % ||T1||/||T2|| : 4.6955 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 | | 0.688017 | | 3 2 | 1 1 | 9 | | 0.688017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061031 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052418 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052418 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8806 % Double Excitation Contribution : 4.1194 % ||T1||/||T2|| : 4.8245 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 | | -0.685198 | | 3 2 | 1 1 | 9 | | 0.685198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049579 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049579 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049579 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2380 % Double Excitation Contribution : 3.7620 % ||T1||/||T2|| : 5.0578 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 | | 0.687140 | | 3 2 | 2 1 | 10 | | -0.687140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009754 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009754 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009975 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009975 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.014761 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009517 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.034986 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.017061 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.014876 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.029236 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.015147 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009816 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.034986 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009816 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.008768 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | -0.008008 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019439 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.029236 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019439 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.034986 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.029236 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009816 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019439 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.014761 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.017061 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009517 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.014876 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.034986 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.029236 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.015147 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.008768 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | 0.008008 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009816 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019439 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.008546 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015632 | | 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.008546 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015632 | | 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.008546 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015632 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.016120 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016120 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.008546 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015632 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.016120 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016120 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012170 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.008590 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017890 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.023380 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.014614 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012170 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.012835 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.023284 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008640 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.023380 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.022335 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.008590 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.024063 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017864 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018119 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010643 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018119 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.008590 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.023380 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.022335 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012170 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.012122 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.011008 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.022335 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.011222 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010565 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007921 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018119 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.010949 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.010745 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013341 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018119 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008166 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012191 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.008590 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017890 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.012122 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.023380 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.014614 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.011222 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012170 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017864 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018119 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010565 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.010949 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.010745 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.012835 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013341 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010643 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008640 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.011008 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.022335 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007921 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018119 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.024063 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.023284 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018119 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018119 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008166 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.007758 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= 0.665761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611130 16.629707 2 0.613740 16.700719 3 0.665761 18.116284 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.274143529372111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6612 % Double Excitation Contribution : 4.3388 % ||T1||/||T2|| : 4.6955 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 | | 0.688017 | | 3 2 | 1 1 | 9 | | 0.688017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061031 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052418 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052418 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8806 % Double Excitation Contribution : 4.1194 % ||T1||/||T2|| : 4.8245 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 | | -0.685198 | | 3 2 | 1 1 | 9 | | 0.685198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049579 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049579 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049579 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2380 % Double Excitation Contribution : 3.7620 % ||T1||/||T2|| : 5.0578 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 | | 0.687140 | | 3 2 | 2 1 | 10 | | -0.687140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009754 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009754 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009975 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009975 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.014761 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009517 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.034986 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.017061 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.014876 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.029236 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.015147 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009816 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.034986 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009816 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.008768 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | -0.008008 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019439 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.029236 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019439 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.034986 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.029236 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009816 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019439 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.014761 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.017061 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009517 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.014876 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.034986 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.029236 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.015147 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.008768 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | 0.008008 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009816 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019439 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.008546 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015632 | | 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.008546 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015632 | | 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.008546 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015632 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.016120 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016120 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.008546 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015632 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.016120 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016120 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012170 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.008590 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017890 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.023380 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.014614 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012170 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.012835 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.023284 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008640 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.023380 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.022335 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.008590 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.024063 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017864 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018119 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010643 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018119 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.008590 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.023380 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.022335 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012170 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.012122 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.011008 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.022335 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.011222 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010565 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007921 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018119 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.010949 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.010745 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013341 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018119 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008166 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012191 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.008590 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017890 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.012122 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.023380 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.014614 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.011222 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012170 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017864 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018119 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010565 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.010949 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.010745 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.012835 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013341 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010643 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008640 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.011008 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.022335 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007921 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018119 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.024063 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.023284 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018119 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018119 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008166 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.007758 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= 0.613740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611190 16.631313 2 0.613791 16.702105 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.326113667146899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6729 % Double Excitation Contribution : 4.3271 % ||T1||/||T2|| : 4.7021 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 | | 0.688059 | | 3 2 | 1 1 | 9 | | 0.688059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060951 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052314 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052314 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8897 % Double Excitation Contribution : 4.1103 % ||T1||/||T2|| : 4.8300 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 | | -0.685233 | | 3 2 | 1 1 | 9 | | 0.685233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049497 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049497 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049497 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195847 Printed all double excitations greater than 0.040548 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611192 16.631373 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 -459.328712999764434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6729 % Double Excitation Contribution : 4.3271 % ||T1||/||T2|| : 4.7021 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 | | 0.688059 | | 3 2 | 1 1 | 9 | | 0.688059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060951 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052314 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052314 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041603 ******************************************************************************* -------------------------- 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= 0.636653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5939358640 16.1618169902 2 0.6152703186 16.7423570321 3 0.6364452718 17.3185568204 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.345968881937267 @@ 4 2 -459.324634427303920 @@ 4 3 -459.303459474062663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0043 % Double Excitation Contribution (+/-): 0.1692 % / 0.8265 % ||T1||/||T2|| : 9.9717 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 | | 0.691456 | | 3 2 | 1 1 | 9 | | 0.691456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023053 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7336 % Double Excitation Contribution (+/-): 0.1896 % / 1.0769 % ||T1||/||T2|| : 8.8296 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 | | -0.697508 | | 3 2 | 1 1 | 9 | | 0.697508 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029118 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.1197 % / 0.6557 % ||T1||/||T2|| : 11.3124 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 | | 0.690342 | | 3 2 | 2 1 | 10 | | 0.690342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005015 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005015 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005693 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005693 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.007081 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007440 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005508 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005294 | | 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.003812 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004486 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017475 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004868 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.003540 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.005153 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004571 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.013528 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.009052 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004486 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017475 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004571 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.013528 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004868 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.009052 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.007081 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005508 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007440 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005294 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.003540 | | 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.003812 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.005153 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004831 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003869 | | 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004440 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008354 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004022 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003869 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.005411 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004440 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006694 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008354 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003831 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005969 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.008130 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004454 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003527 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004041 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003587 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005320 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003552 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003552 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003831 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.008130 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004041 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003587 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004831 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003656 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005320 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004764 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004584 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006409 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.012193 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007402 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003918 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006251 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003603 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.006474 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.009055 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004434 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004157 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007888 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013383 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005659 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005816 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005482 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003960 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004434 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007888 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005908 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.004033 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005245 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005971 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004576 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.011592 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005695 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.006025 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003986 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009174 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003928 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005459 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003690 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005449 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006401 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004345 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004479 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004764 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004584 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005908 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006409 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.012193 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007402 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005695 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006251 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005659 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005816 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003928 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005459 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003690 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005449 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003603 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.006474 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006401 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005482 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003918 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004157 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003960 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.004033 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005245 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005971 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004576 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.011592 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003986 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009174 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013383 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.006025 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.009055 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004345 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.003522 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= 0.636445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593936 16.161818 2 0.615270 16.742357 3 0.636445 17.318559 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.303459394674292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0043 % Double Excitation Contribution (+/-): 0.1692 % / 0.8265 % ||T1||/||T2|| : 9.9717 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 | | 0.691456 | | 3 2 | 1 1 | 9 | | 0.691456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023053 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7336 % Double Excitation Contribution (+/-): 0.1896 % / 1.0769 % ||T1||/||T2|| : 8.8296 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 | | -0.697508 | | 3 2 | 1 1 | 9 | | 0.697508 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029118 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.1197 % / 0.6557 % ||T1||/||T2|| : 11.3124 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 | | 0.690342 | | 3 2 | 2 1 | 10 | | 0.690342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005015 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005015 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005693 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005693 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.007081 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007440 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005508 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005294 | | 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.003812 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004486 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017475 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004868 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.003540 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.005153 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004571 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.013528 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.009052 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004486 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017475 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004571 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.013528 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004868 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.009052 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.007081 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005508 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007440 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005294 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.003540 | | 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.003812 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.005153 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004831 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003869 | | 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004440 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008354 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004022 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003869 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.005411 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004440 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006694 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008354 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003831 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005969 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.008130 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004454 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003527 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004041 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003587 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005320 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003552 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003552 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003831 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.008130 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004041 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003587 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004831 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003656 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005320 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004764 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004584 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006409 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.012193 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007402 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003918 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006251 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003603 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.006474 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.009055 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004434 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004157 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007888 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013383 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005659 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005816 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005482 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003960 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004434 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007888 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005908 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.004033 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005245 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005971 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004576 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.011592 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005695 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.006025 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003986 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009174 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003928 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005459 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003690 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005449 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006401 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004345 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004479 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004764 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004584 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005908 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006409 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.012193 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007402 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005695 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006251 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005659 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005816 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003928 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005459 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003690 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005449 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003603 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.006474 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006401 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005482 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003918 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004157 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003960 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.004033 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005245 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005971 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004576 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.011592 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003986 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009174 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013383 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.006025 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.009055 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004345 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.003522 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= 0.615270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593938 16.161877 2 0.615292 16.742940 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.324613016234821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0043 % Double Excitation Contribution (+/-): 0.1692 % / 0.8265 % ||T1||/||T2|| : 9.9717 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 | | 0.691456 | | 3 2 | 1 1 | 9 | | 0.691456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023053 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.1894 % / 1.0757 % ||T1||/||T2|| : 8.8343 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 | | -0.697514 | | 3 2 | 1 1 | 9 | | 0.697514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029100 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593974 16.162843 Converged root to diff. -0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.345931184880726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0061 % Double Excitation Contribution (+/-): 0.1689 % / 0.8250 % ||T1||/||T2|| : 9.9808 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 | | 0.691464 | | 3 2 | 1 1 | 9 | | 0.691464 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023020 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019939 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.7091848234 Total MP2 energy: -459.9128111413 Total CC2 energy: -459.9132735439 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5841386 | 15.89522 | 128203.602 | 96.15 | | ^1A1 | 2 | 0.6180706 | 16.81856 | 135650.818 | 98.01 | | ^1A1 | 3 | 0.6633851 | 18.05163 | 145596.202 | 97.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5587775 | 15.20511 | 122637.480 | 99.39 | | ^3A1 | 2 | 0.5829163 | 15.86196 | 127935.345 | 99.03 | | ^3A1 | 3 | 0.5971934 | 16.25046 | 131068.795 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3943273 | 10.73019 | 86544.830 | 97.25 | | ^1B1 | 2 | 0.4960381 | 13.49788 | 108867.777 | 97.80 | | ^1B1 | 3 | 0.5994095 | 16.31076 | 131555.184 | 97.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3837933 | 10.44355 | 84232.889 | 99.16 | | ^3B1 | 2 | 0.4519128 | 12.29717 | 99183.403 | 99.49 | | ^3B1 | 3 | 0.5822205 | 15.84303 | 127782.628 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3943273 | 10.73019 | 86544.830 | 97.25 | | ^1B2 | 2 | 0.4960381 | 13.49788 | 108867.777 | 97.80 | | ^1B2 | 3 | 0.5994095 | 16.31076 | 131555.184 | 97.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3837933 | 10.44355 | 84232.889 | 99.16 | | ^3B2 | 2 | 0.4519128 | 12.29717 | 99183.403 | 99.49 | | ^3B2 | 3 | 0.5822205 | 15.84303 | 127782.628 | 99.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6180707 | 16.81856 | 135650.835 | 97.59 | | ^1A2 | 2 | 0.6207833 | 16.89237 | 136246.186 | 97.72 | | ^1A2 | 3 | 0.6738768 | 18.33712 | 147898.872 | 97.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5984822 | 16.28553 | 131351.648 | 99.38 | | ^3A2 | 2 | 0.6226000 | 16.94181 | 136644.904 | 99.28 | | ^3A2 | 3 | 0.6406694 | 17.43350 | 140610.669 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3291349460 2 ^1A1 -459.2952029363 3 ^1A1 -459.2498884299 1 ^3A1 -459.3544960671 2 ^3A1 -459.3303572174 3 ^3A1 -459.3160801689 1 ^1B1 -459.5189462790 2 ^1B1 -459.4172354511 3 ^1B1 -459.3138640176 1 ^3B1 -459.5294802567 2 ^3B1 -459.4613607033 3 ^3B1 -459.3310530475 1 ^1B2 -459.5189462790 2 ^1B2 -459.4172354511 3 ^1B2 -459.3138640176 1 ^3B2 -459.5294802567 2 ^3B2 -459.4613607033 3 ^3B2 -459.3310530475 1 ^1A2 -459.2952028546 2 ^1A2 -459.2924902366 3 ^1A2 -459.2393966945 1 ^3A2 -459.3147913929 2 ^3A2 -459.2906735433 3 ^3A2 -459.2726041903 Total SCF energy: -459.7091848234 Total RSTAR energy: -459.9132735439 Total CCSD energy: -459.9326987159 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5768023 | 15.69559 | 126593.468 | 94.29 | | ^1A1 | 2 | 0.6130662 | 16.68238 | 134552.466 | 96.89 | | ^1A1 | 3 | 0.6552116 | 17.82921 | 143802.320 | 95.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5556842 | 15.12093 | 121958.573 | 99.05 | | ^3A1 | 2 | 0.5774294 | 15.71265 | 126731.112 | 98.74 | | ^3A1 | 3 | 0.5934718 | 16.14919 | 130251.996 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3924881 | 10.68014 | 86141.184 | 96.41 | | ^1B1 | 2 | 0.4917178 | 13.38032 | 107919.584 | 96.63 | | ^1B1 | 3 | 0.5939529 | 16.16228 | 130357.602 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3821174 | 10.39794 | 83865.073 | 98.97 | | ^3B1 | 2 | 0.4491005 | 12.22065 | 98566.165 | 99.26 | | ^3B1 | 3 | 0.5780606 | 15.72983 | 126869.631 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3924881 | 10.68014 | 86141.184 | 96.41 | | ^1B2 | 2 | 0.4917178 | 13.38032 | 107919.584 | 96.63 | | ^1B2 | 3 | 0.5939529 | 16.16228 | 130357.602 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3821174 | 10.39794 | 83865.073 | 98.97 | | ^3B2 | 2 | 0.4491005 | 12.22065 | 98566.165 | 99.26 | | ^3B2 | 3 | 0.5780606 | 15.72983 | 126869.631 | 98.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6130662 | 16.68238 | 134552.467 | 96.22 | | ^1A2 | 2 | 0.6155216 | 16.74919 | 135091.375 | 96.41 | | ^1A2 | 3 | 0.6664563 | 18.13520 | 146270.249 | 96.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5953768 | 16.20103 | 130670.101 | 99.13 | | ^3A2 | 2 | 0.6167727 | 16.78324 | 135365.966 | 98.91 | | ^3A2 | 3 | 0.6366531 | 17.32421 | 139729.201 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3558964285 2 ^1A1 -459.3196325654 3 ^1A1 -459.2774871309 1 ^3A1 -459.3770145630 2 ^3A1 -459.3552692781 3 ^3A1 -459.3392269500 1 ^1B1 -459.5402106008 2 ^1B1 -459.4409809070 3 ^1B1 -459.3387457745 1 ^3B1 -459.5505813230 2 ^3B1 -459.4835982187 3 ^3B1 -459.3546381383 1 ^1B2 -459.5402106008 2 ^1B2 -459.4409809070 3 ^1B2 -459.3387457745 1 ^3B2 -459.5505813230 2 ^3B2 -459.4835982187 3 ^3B2 -459.3546381383 1 ^1A2 -459.3196325614 2 ^1A2 -459.3171771174 3 ^1A2 -459.2662424158 1 ^3A2 -459.3373219214 2 ^3A2 -459.3159259857 3 ^3A2 -459.2960456271 Total SCF energy: -459.7091848234 Total RSTAR energy: -459.9326987159 Total CC3 energy: -459.9399047459 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5740789 | 15.62148 | 125995.745 | 92.99 | | ^1A1 | 2 | 0.6111944 | 16.63144 | 134141.655 | 96.44 | | ^1A1 | 3 | 0.6531771 | 17.77385 | 143355.806 | 94.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5544579 | 15.08757 | 121689.449 | 98.81 | | ^3A1 | 2 | 0.5758489 | 15.66965 | 126384.233 | 98.51 | | ^3A1 | 3 | 0.5928700 | 16.13281 | 130119.928 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3905853 | 10.62837 | 85723.564 | 95.83 | | ^1B1 | 2 | 0.4903006 | 13.34176 | 107608.535 | 96.27 | | ^1B1 | 3 | 0.5918840 | 16.10598 | 129903.521 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3805780 | 10.35605 | 83527.211 | 98.79 | | ^3B1 | 2 | 0.4484965 | 12.20421 | 98433.607 | 99.19 | | ^3B1 | 3 | 0.5765165 | 15.68781 | 126530.753 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3905853 | 10.62837 | 85723.564 | 95.83 | | ^1B2 | 2 | 0.4903006 | 13.34176 | 107608.535 | 96.27 | | ^1B2 | 3 | 0.5918840 | 16.10598 | 129903.521 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3805780 | 10.35605 | 83527.211 | 98.79 | | ^3B2 | 2 | 0.4484965 | 12.20421 | 98433.607 | 99.19 | | ^3B2 | 3 | 0.5765165 | 15.68781 | 126530.753 | 98.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6111917 | 16.63137 | 134141.082 | 95.67 | | ^1A2 | 2 | 0.6137911 | 16.70210 | 134711.570 | 95.89 | | ^1A2 | 3 | 0.6657612 | 18.11628 | 146117.696 | 96.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5939736 | 16.16284 | 130362.127 | 99.01 | | ^3A2 | 2 | 0.6152917 | 16.74294 | 135040.924 | 98.73 | | ^3A2 | 3 | 0.6364454 | 17.31856 | 139683.608 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3658258874 2 ^1A1 -459.3287103884 3 ^1A1 -459.2867276262 1 ^3A1 -459.3854468125 2 ^3A1 -459.3640558024 3 ^3A1 -459.3470347233 1 ^1B1 -459.5493194474 2 ^1B1 -459.4496041817 3 ^1B1 -459.3480207503 1 ^3B1 -459.5593267671 2 ^3B1 -459.4914082281 3 ^3B1 -459.3633882117 1 ^1B2 -459.5493194474 2 ^1B2 -459.4496041817 3 ^1B2 -459.3480207503 1 ^3B2 -459.5593267671 2 ^3B2 -459.4914082281 3 ^3B2 -459.3633882117 1 ^1A2 -459.3287129998 2 ^1A2 -459.3261136671 3 ^1A2 -459.2741435294 1 ^3A2 -459.3459311849 2 ^3A2 -459.3246130162 3 ^3A2 -459.3034593947 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 788.514 217.972 Date and time (Linux) : Thu Jan 16 08:34:09 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 9 seconds Total wall time used in DALTON: 3 minutes 38 seconds Date and time (Linux) : Thu Jan 16 08:34:09 2020 Host name : nazare094.cluster