************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 09:09:49 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 0.04762259 Isotope 1 1 : 0.00000000 0.00000000 -1.65237741 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 -1.6523774124 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.792767 0.000000 1.000000 0.000000 IC 0.792767 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 637487.44 MHz ( 21.264292 cm-1) @ Nuclear repulsion energy : 10.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.84279342 -2.14216707 -7.14550021 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: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884703 -10.702401 -8.074881 -2.594948 -0.673588 -0.256542 -0.222224 -0.052232 -0.014629 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:09:49 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.704656844 1.98D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001429 @ MULPOP H 0.28; Cl -0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.908703753 4.15D-01 -2.04D-01 5 2 2 0 Virial theorem: -V/T = 1.996124 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.920091281 1.06D-01 -1.14D-02 5 2 2 0 Virial theorem: -V/T = 1.997421 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.921204005 2.20D-02 -1.11D-03 5 2 2 0 Virial theorem: -V/T = 1.997174 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 5 -459.921271683 2.46D-03 -6.77D-05 5 2 2 0 Virial theorem: -V/T = 1.997177 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 6 -459.921272538 2.55D-04 -8.55D-07 5 2 2 0 Virial theorem: -V/T = 1.997179 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 7 -459.921272546 2.60D-05 -7.92D-09 5 2 2 0 Virial theorem: -V/T = 1.997179 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 8 -459.921272546 7.28D-06 -8.74D-11 5 2 2 0 Virial theorem: -V/T = 1.997179 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 9 -459.921272546 2.08D-06 -7.39D-12 5 2 2 0 Virial theorem: -V/T = 1.997179 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 10 -459.921272546 3.83D-07 -5.12D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.921272545756 3.83D-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 -104.81723892 -10.56372162 -8.03495243 -1.22537018 -0.69388453 0.15548410 0.32093901 0.40785625 0.64544268 0.65013577 1.02130332 1.46314140 1.56894315 1.88673791 2.22413985 2.34719293 2.50312376 2.89750833 3.77933480 3.90943886 4.20931326 4.60745645 5.43007951 6.87455917 8.77004439 2 B1 -8.02528603 -0.48677080 0.42716892 0.58320872 1.19646566 1.72777845 2.15943382 2.39878666 2.74334506 4.04716177 4.38622786 5.21677728 3 B2 -8.02528603 -0.48677080 0.42716892 0.58320872 1.19646566 1.72777845 2.15943382 2.39878666 2.74334506 4.04716177 4.38622786 5.21677728 4 A2 0.65013577 2.22413985 2.34719293 3.90943886 E(LUMO) : 0.15548410 au (symmetry 1) - E(HOMO) : -0.48677080 au (symmetry 3) ------------------------------------------ gap : 0.64225490 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.921272545756 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -469.921272545756 @ Final gradient norm: 0.000000382506 Date and time (Linux) : Thu Jan 16 09:09:49 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 0.0031 0.0115 -0.7629 0.7148 0.2246 0.0976 2 H :s -0.0001 -0.0028 -0.0042 0.2935 -0.1500 0.2455 2.2195 3 H :s 0.0000 -0.0001 -0.0035 0.2807 -0.2507 3.0122 0.6843 4 H :pz -0.0000 0.0003 0.0021 -0.0259 0.0152 0.0018 0.0272 5 H :pz -0.0001 -0.0004 0.0014 0.0014 -0.0067 0.3255 0.2585 6 H :dxx -0.0000 -0.0002 -0.0004 0.0009 -0.0039 0.0207 -0.0579 7 H :dyy -0.0000 -0.0002 -0.0004 0.0009 -0.0039 0.0207 -0.0579 8 H :dzz -0.0000 0.0001 0.0009 -0.0047 -0.0007 0.0406 -0.0469 9 Cl :s -1.0000 -0.0008 -0.0003 0.0028 -0.0007 0.0086 -0.0107 10 Cl :s 0.0002 0.9947 -0.0071 0.0311 -0.0108 0.0344 -0.0742 11 Cl :s 0.0007 -0.0080 0.0019 -0.8248 -0.4158 -0.2142 -0.2652 12 Cl :s 0.0000 0.0066 0.0007 -0.0131 0.0149 0.2625 0.0066 13 Cl :s -0.0003 -0.0055 -0.0026 0.0903 -0.2091 -3.6419 -1.8679 14 Cl :pz -0.0000 -0.0072 -1.0064 -0.0300 0.0530 -0.0320 -0.0908 15 Cl :pz -0.0003 -0.0065 -0.0268 0.2148 -0.6974 0.0552 -0.3878 16 Cl :pz 0.0000 0.0015 0.0103 0.0106 -0.0499 0.1398 0.2088 17 Cl :pz 0.0001 0.0030 0.0126 -0.0632 0.0847 1.1858 2.0697 18 Cl :dxx -0.0001 0.0006 -0.0006 0.0062 -0.0155 0.0373 -0.0445 19 Cl :dyy -0.0001 0.0006 -0.0006 0.0062 -0.0155 0.0373 -0.0445 20 Cl :dzz -0.0001 0.0014 -0.0003 -0.0232 0.0338 0.0213 0.0780 21 Cl :dxx -0.0000 0.0023 0.0001 -0.0031 -0.0036 0.2772 0.0166 22 Cl :dyy -0.0000 0.0023 0.0001 -0.0031 -0.0036 0.2772 0.0166 23 Cl :dzz -0.0000 0.0024 0.0002 -0.0217 0.0331 0.1348 -0.0449 24 Cl :fxxz 0.0000 0.0005 0.0023 -0.0037 0.0021 0.0255 0.0508 25 Cl :fyyz 0.0000 0.0005 0.0023 -0.0037 0.0021 0.0255 0.0508 26 Cl :fzzz 0.0000 0.0002 0.0020 0.0013 -0.0062 0.0395 0.0589 Orbital 8 9 10 11 12 13 14 1 H :s -0.0324 0.3314 -0.0000 -1.1049 0.7473 -3.7601 2.7763 2 H :s -1.0577 1.9401 -0.0000 4.7014 3.0313 4.9034 0.3392 3 H :s -1.5002 3.5052 0.0000 0.2420 -1.6824 1.5857 1.0310 4 H :pz 0.0099 0.0816 -0.0000 0.0358 0.0238 0.1198 -0.0349 5 H :pz -0.1963 1.2909 -0.0000 -0.4284 1.1303 1.3287 1.6981 6 H :dxx 0.0167 0.0210 0.0020 -0.0781 0.0415 -0.2880 0.1477 7 H :dyy 0.0167 0.0210 -0.0020 -0.0781 0.0415 -0.2880 0.1477 8 H :dzz 0.0236 0.0804 -0.0000 -0.1664 0.0880 -0.1443 0.2123 9 Cl :s -0.0201 -0.0027 0.0000 -0.0235 0.0590 -0.0667 -0.1307 10 Cl :s -0.0424 -0.0708 0.0000 -0.1858 0.7506 -0.4203 -1.0355 11 Cl :s -0.2446 0.1570 0.0000 -0.4926 2.6579 -0.7846 -2.7307 12 Cl :s -1.3944 1.1181 -0.0000 0.2983 -3.3529 -0.2862 0.9025 13 Cl :s 7.6476 -9.5096 -0.0000 -2.2112 8.3622 -0.5768 -5.2919 14 Cl :pz -0.8578 -0.1288 -0.0000 0.7381 0.6051 -1.8957 -1.7617 15 Cl :pz -3.3705 -0.9375 -0.0000 2.7330 2.5036 -6.0984 -5.1940 16 Cl :pz 1.1683 0.4711 0.0000 -1.0313 -0.3840 3.2107 3.2814 17 Cl :pz 1.0051 2.9707 0.0000 0.2488 -1.1072 3.0645 3.5341 18 Cl :dxx -0.1985 0.2004 -0.0818 0.0901 -0.5741 0.0395 0.0643 19 Cl :dyy -0.1985 0.2004 0.0818 0.0901 -0.5741 0.0395 0.0643 20 Cl :dzz -0.2682 0.0594 -0.0000 -0.0211 -0.5149 -0.2957 0.2950 21 Cl :dxx -1.0250 1.1393 -0.4474 0.4823 -2.2762 -0.2166 1.1250 22 Cl :dyy -1.0250 1.1393 0.4474 0.4823 -2.2762 -0.2166 1.1250 23 Cl :dzz -1.0253 0.3415 0.0000 -0.7448 -3.0278 0.3719 0.2399 24 Cl :fxxz 0.1137 0.0901 0.0070 -0.0852 0.0708 0.3260 0.5260 25 Cl :fyyz 0.1137 0.0901 -0.0070 -0.0852 0.0708 0.3260 0.5260 26 Cl :fzzz 0.1069 0.1460 0.0000 -0.0284 0.0863 0.4645 0.4472 Orbital 15 6 H :dxx 0.0382 7 H :dyy -0.0382 18 Cl :dxx 0.6086 19 Cl :dyy -0.6086 21 Cl :dxx -0.4397 22 Cl :dyy 0.4397 24 Cl :fxxz -0.0458 25 Cl :fyyz 0.0458 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0001 -0.0136 -0.0056 0.0204 -0.0501 0.0005 -0.1884 2 H :px -0.0001 -0.0304 -0.1150 -0.4457 2.2761 -0.2095 -0.0214 3 H :dxz 0.0001 -0.0049 -0.0254 -0.0103 0.1767 0.0295 -0.0318 4 Cl :px 1.0059 0.0141 -1.2413 0.2889 -0.6434 3.9628 -0.1547 5 Cl :px 0.0206 -0.9294 -4.8854 1.1021 -2.3559 12.5519 -0.4641 6 Cl :px -0.0082 -0.0163 1.7494 -0.3879 0.7567 -6.1035 0.2542 7 Cl :px -0.0096 -0.0341 3.3493 -0.4250 0.4188 -5.4881 0.2008 8 Cl :dxz -0.0007 0.0109 0.0126 0.1733 0.1337 0.0393 1.1200 9 Cl :dxz 0.0003 0.0097 -0.0155 0.5960 1.5163 -0.1638 -0.9048 10 Cl :fxxx -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689 11 Cl :fxyy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689 12 Cl :fxzz -0.0014 -0.0047 0.2078 -0.0306 -0.0675 -0.7648 -0.0830 Orbital 8 9 10 11 12 1 H :px 0.0000 0.0070 0.9511 -0.5037 1.2070 2 H :px -0.0000 -1.7100 -1.1426 0.4546 1.3705 3 H :dxz -0.0000 -0.3164 -0.8064 0.1318 1.7329 4 Cl :px 0.0000 0.8459 -0.7839 -2.9740 -0.2006 5 Cl :px 0.0000 2.7531 -3.3747 -12.1888 -0.9973 6 Cl :px -0.0000 -1.1258 1.1783 3.7440 -0.2709 7 Cl :px -0.0000 -0.7793 1.5673 4.8343 0.2095 8 Cl :dxz -0.0000 0.2883 -0.1065 -0.1011 1.1294 9 Cl :dxz 0.0000 -1.3057 -0.3783 0.1662 0.8866 10 Cl :fxxx -0.2041 -0.2668 0.3841 1.0130 0.0888 11 Cl :fxyy 0.6124 -0.2668 0.3841 1.0130 0.0888 12 Cl :fxzz -0.0000 0.7750 0.2635 1.0970 -0.8471 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0001 -0.0136 -0.0056 0.0204 -0.0501 0.0005 -0.1884 2 H :py -0.0001 -0.0304 -0.1150 -0.4457 2.2761 -0.2095 -0.0214 3 H :dyz 0.0001 -0.0049 -0.0254 -0.0103 0.1767 0.0295 -0.0318 4 Cl :py 1.0059 0.0141 -1.2413 0.2889 -0.6434 3.9628 -0.1547 5 Cl :py 0.0206 -0.9294 -4.8854 1.1021 -2.3559 12.5519 -0.4641 6 Cl :py -0.0082 -0.0163 1.7494 -0.3879 0.7567 -6.1035 0.2542 7 Cl :py -0.0096 -0.0341 3.3493 -0.4250 0.4188 -5.4881 0.2008 8 Cl :dyz -0.0007 0.0109 0.0126 0.1733 0.1337 0.0393 1.1200 9 Cl :dyz 0.0003 0.0097 -0.0155 0.5960 1.5163 -0.1638 -0.9048 10 Cl :fxxy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689 11 Cl :fyyy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689 12 Cl :fyzz -0.0014 -0.0047 0.2078 -0.0306 -0.0675 -0.7648 -0.0830 Orbital 8 9 10 11 12 1 H :py 0.0000 0.0070 0.9511 -0.5037 1.2070 2 H :py 0.0000 -1.7100 -1.1426 0.4546 1.3705 3 H :dyz 0.0000 -0.3164 -0.8064 0.1318 1.7329 4 Cl :py 0.0000 0.8459 -0.7839 -2.9740 -0.2006 5 Cl :py 0.0000 2.7531 -3.3747 -12.1888 -0.9973 6 Cl :py -0.0000 -1.1258 1.1783 3.7440 -0.2709 7 Cl :py -0.0000 -0.7793 1.5673 4.8343 0.2095 8 Cl :dyz 0.0000 0.2883 -0.1065 -0.1011 1.1294 9 Cl :dyz 0.0000 -1.3057 -0.3783 0.1662 0.8866 10 Cl :fxxy 0.6124 -0.2668 0.3841 1.0130 0.0888 11 Cl :fyyy -0.2041 -0.2668 0.3841 1.0130 0.0888 12 Cl :fyzz -0.0000 0.7750 0.2635 1.0970 -0.8471 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0039 -0.0764 -0.1403 1.1869 2 Cl :dxy 0.1636 -1.2171 0.1792 -0.1541 3 Cl :dxy 0.8947 0.8793 -0.0741 -0.2288 4 Cl :fxyz -0.0139 0.0916 0.9181 0.6818 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:09:49 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.1674168508757248 Iter. 1: Coupled cluster CC2 energy : -460.1674036676075730 Iter. 2: Coupled cluster CC2 energy : -460.1681630826178662 Iter. 3: Coupled cluster CC2 energy : -460.1681850898277162 Iter. 4: Coupled cluster CC2 energy : -460.1681630785930111 Iter. 5: Coupled cluster CC2 energy : -460.1681649694587577 Iter. 6: Coupled cluster CC2 energy : -460.1681651929508234 Iter. 7: Coupled cluster CC2 energy : -460.1681651298665088 Iter. 8: Coupled cluster CC2 energy : -460.1681651260632862 CC2 energy converged to within 0.10D-07 is -460.168165126063 Final 2-norm of the CC vector function: 4.74765711D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9212725458 Total MP2 energy: -460.1674168509 Total CC2 energy: -460.1681651261 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5708583136 15.5338448999 2 0.6168697783 16.7858805438 3 0.6587136624 17.9245105521 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.597306812498516 @@ 1 2 -459.551295347801840 @@ 1 3 -459.509451463655637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3455 % Double Excitation Contribution : 3.6545 % ||T1||/||T2|| : 5.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.965858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064437 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.040745 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.058212 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.040322 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.040745 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.058212 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.040322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9724 % Double Excitation Contribution : 2.0276 % ||T1||/||T2|| : 6.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.697175 | | 3 3 | 1 2 | 136 | | 0.697175 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042156 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2473 % Double Excitation Contribution : 2.7527 % ||T1||/||T2|| : 5.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.745726 | | 2 2 | 1 2 | 116 | | 0.339408 | | 2 2 | 2 2 | 117 | | 0.280851 | | 3 3 | 1 2 | 136 | | 0.339408 | | 3 3 | 2 2 | 137 | | 0.280851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.034485 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.033434 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.033434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033182 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5456653144 14.8483085189 2 0.5743563377 15.6290309787 3 0.5878065036 15.9950286107 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.622499811709986 @@ 1 2 -459.593808788359922 @@ 1 3 -459.580358622459528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1765 % Double Excitation Contribution (+/-): 0.2272 % / 0.5962 % ||T1||/||T2|| : 10.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.803989 | | 1 1 | 2 5 | 86 | | 0.322857 | | 1 1 | 4 5 | 88 | | -0.203380 | | 2 2 | 1 2 | 116 | | 0.281643 | | 3 3 | 1 2 | 136 | | 0.281643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.019884 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.022937 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.022937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3410 % Double Excitation Contribution (+/-): 0.2284 % / 0.4306 % ||T1||/||T2|| : 12.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.415942 | | 2 2 | 1 2 | 116 | | 0.624133 | | 3 3 | 1 2 | 136 | | 0.624133 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.022611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4424 % Double Excitation Contribution (+/-): 0.1490 % / 0.4086 % ||T1||/||T2|| : 13.3542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.280995 | | 1 1 | 2 5 | 86 | | -0.368704 | | 1 1 | 3 5 | 87 | | 0.268696 | | 2 2 | 2 2 | 117 | | -0.573450 | | 3 3 | 2 2 | 137 | | -0.573450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.003547 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.004924 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.004598 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.004709 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.003062 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.004240 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.003044 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.003520 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.003170 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.009267 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.004810 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.007967 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004008 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.004885 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004258 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.003744 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.003453 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006454 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.010662 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004547 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005425 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.005406 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004485 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.006309 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.010867 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (+) 6871 | -0.003090 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007463 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004022 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.007892 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.003290 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.007315 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005084 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.005787 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003304 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.003818 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003931 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004972 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.003513 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003107 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003988 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004126 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003771 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.003705 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005556 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | -0.003391 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.003094 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004258 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.003744 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.003453 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006454 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.010662 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004547 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005425 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.005406 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004485 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.006309 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.010867 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (+) 9401 | -0.003090 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007463 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004022 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.007892 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.003290 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.007315 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005084 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.005787 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003304 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.003818 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003931 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004972 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.003513 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003107 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.003988 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004126 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003771 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.003705 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005556 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | -0.003391 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.003094 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007649 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.005199 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005424 | | 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | 0.003575 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005424 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.006622 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | 0.003165 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003748 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.006622 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | -0.003165 | | 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | 0.003575 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003748 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007649 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003793 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004263 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003275 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.003586 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.006653 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003171 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.010942 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004178 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.005235 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004252 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.006287 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004485 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.010942 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.005235 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.006287 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.003219 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.003219 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008400 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008400 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003793 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004263 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003275 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.003586 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004485 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.010942 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.005235 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.006287 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.006653 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003171 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.010942 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004178 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.005235 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004252 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.006287 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.003219 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.003219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3873453076 10.5402019865 2 0.4866619163 13.2427443839 3 0.5880729281 16.0022783890 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.780819818482541 @@ 2 2 -459.681503209795324 @@ 2 3 -459.580092197999022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1817 % Double Excitation Contribution : 2.8183 % ||T1||/||T2|| : 5.8721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.973728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.071406 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.056161 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.039619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7443 % Double Excitation Contribution : 2.2557 % ||T1||/||T2|| : 6.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.923428 | | 1 2 | 3 2 | 74 | | -0.274427 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.045258 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.032274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2589 % Double Excitation Contribution : 2.7411 % ||T1||/||T2|| : 5.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.292965 | | 1 2 | 3 2 | 74 | | 0.931524 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.063710 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.042906 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.034374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.033113 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3750617784 10.2059501537 2 0.4441331052 12.0854765663 3 0.5722438956 15.5715485045 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.793103347693659 @@ 2 2 -459.724032020851155 @@ 2 3 -459.595921230481224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1434 % Double Excitation Contribution (+/-): 0.2363 % / 0.6203 % ||T1||/||T2|| : 10.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.030969 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022583 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.027158 | | 1 1 2 1 | 11 20 2 5 | 82 104 | (-) 10382 | -0.019002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4545 % Double Excitation Contribution (+/-): 0.1296 % / 0.4159 % ||T1||/||T2|| : 13.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.884448 | | 1 2 | 3 2 | 74 | | -0.370663 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.017036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2287 % Double Excitation Contribution (+/-): 0.1978 % / 0.5735 % ||T1||/||T2|| : 11.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.380538 | | 1 2 | 3 2 | 74 | | 0.907259 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.021322 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.021018 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017565 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3873453076 10.5402019865 2 0.4866619163 13.2427443839 3 0.5880729281 16.0022783890 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.780819818482541 @@ 3 2 -459.681503209795267 @@ 3 3 -459.580092197999022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1817 % Double Excitation Contribution : 2.8183 % ||T1||/||T2|| : 5.8721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.973728 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.039619 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.056161 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.071406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7443 % Double Excitation Contribution : 2.2557 % ||T1||/||T2|| : 6.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.923428 | | 1 3 | 3 2 | 82 | | -0.274427 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.032274 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.045258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2589 % Double Excitation Contribution : 2.7411 % ||T1||/||T2|| : 5.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.292965 | | 1 3 | 3 2 | 82 | | 0.931524 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.034374 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.042906 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.063710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.033113 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3750617784 10.2059501537 2 0.4441331052 12.0854765663 3 0.5722438956 15.5715485045 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.793103347693659 @@ 3 2 -459.724032020851098 @@ 3 3 -459.595921230481224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1434 % Double Excitation Contribution (+/-): 0.2363 % / 0.6203 % ||T1||/||T2|| : 10.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965699 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | (-) 11542 | -0.019002 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.027158 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.030969 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4545 % Double Excitation Contribution (+/-): 0.1296 % / 0.4159 % ||T1||/||T2|| : 13.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.884448 | | 1 3 | 3 2 | 82 | | -0.370663 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.017036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2287 % Double Excitation Contribution (+/-): 0.1978 % / 0.5735 % ||T1||/||T2|| : 11.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.380538 | | 1 3 | 3 2 | 82 | | 0.907259 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017592 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.021018 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.021322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017565 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6168699536 16.7858853154 2 0.6197210155 16.8634666551 3 0.6641509969 18.0724679493 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.551295172449045 @@ 4 2 -459.548444110589060 @@ 4 3 -459.504014129191034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5524 % Double Excitation Contribution : 2.4476 % ||T1||/||T2|| : 6.3132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695673 | | 3 2 | 1 2 | 31 | | 0.695686 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044798 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039329 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044797 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6778 % Double Excitation Contribution : 2.3222 % ||T1||/||T2|| : 6.4855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694007 | | 3 2 | 1 2 | 31 | | 0.694008 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036701 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036701 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036700 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.030478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9262 % Double Excitation Contribution : 2.0738 % ||T1||/||T2|| : 6.8718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.695139 | | 3 2 | 2 2 | 32 | | -0.695140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.008794 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.008794 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010650 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010649 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.012418 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.006429 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.010117 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.027878 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.006306 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.007000 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.027878 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.007000 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010918 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.008708 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.017987 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015590 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.017986 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.015590 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.027877 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.017987 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.007000 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.015590 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.012419 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010918 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.006429 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.008710 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.010116 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.027877 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.017987 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.006306 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.007000 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015590 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.006016 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.008773 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.005848 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.012956 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007241 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007242 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.006015 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.006015 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.008775 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.008776 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.006016 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.008774 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.005848 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.012956 | | 1 1 3 2 | 3 13 2 2 | 82 84 | 8382 | -0.007242 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.005848 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.005848 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.012955 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.012955 | | 1 1 3 2 | 18 19 1 2 | 76 90 | 8976 | 0.007241 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.015396 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.010269 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.015395 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.006527 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012270 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013248 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008600 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006309 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010590 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.010981 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.008999 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.010472 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.010980 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.007373 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.009000 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019286 | | 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | 0.005870 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009388 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.006895 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012270 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.006503 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.006809 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.015394 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.010979 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.009000 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008823 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.015009 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011272 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012270 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.007149 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.010705 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010070 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.011608 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012270 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006858 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.010473 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008823 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.010268 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.015395 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.010980 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.007372 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008999 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.006526 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012270 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.010705 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010070 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.011608 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012270 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010590 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.015010 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011272 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012270 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.007149 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019286 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009388 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.006895 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006858 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013247 | | 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | -0.005869 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008599 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006310 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012270 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.006503 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.006809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.005760 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5975501129 16.2601657061 2 0.6215054004 16.9120222393 3 0.6318604092 17.1937963627 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.570615013188558 @@ 4 2 -459.546659725646805 @@ 4 3 -459.536304716829818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3670 % Double Excitation Contribution (+/-): 0.1579 % / 0.4750 % ||T1||/||T2|| : 12.5295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696579 | | 3 2 | 1 2 | 31 | | 0.696581 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016819 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2676 % Double Excitation Contribution (+/-): 0.1596 % / 0.5728 % ||T1||/||T2|| : 11.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.700686 | | 3 2 | 1 2 | 31 | | 0.700690 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021344 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5273 % Double Excitation Contribution (+/-): 0.1074 % / 0.3653 % ||T1||/||T2|| : 14.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.694256 | | 3 2 | 2 2 | 32 | | 0.694239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004387 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004386 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005298 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002785 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005299 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002785 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005376 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.006791 | | 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.002867 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004669 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.012838 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003346 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.003338 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004534 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003079 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | -0.004675 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003435 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003749 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.007523 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.007011 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004669 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.012838 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003750 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.007523 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003346 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.007011 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005376 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.003337 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.006792 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004534 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003080 | | 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.002867 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | 0.004675 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003435 | | 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | -0.003218 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004781 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003477 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004654 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003477 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.002987 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.004649 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.003836 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.002986 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.005314 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.004650 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.002967 | | 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | -0.006342 | | 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | 0.003604 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004654 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.002967 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | 0.006125 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | -0.006342 | | 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | 0.003218 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004393 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.002893 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (+) 8975 | -0.003003 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | -0.003604 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004781 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.005022 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.005897 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.007589 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.003060 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005498 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006080 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002844 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006035 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003546 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004145 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003301 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003841 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005620 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.002813 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (+) 14584 | -0.003125 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.005392 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003701 | | 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | 0.003269 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003123 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004457 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007812 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.002793 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004704 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003441 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003154 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.003363 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004789 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004538 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.002919 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.004288 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008412 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003764 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004151 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004200 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005133 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003658 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004787 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003567 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005585 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003109 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003301 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.004288 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.005023 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.005897 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007589 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004537 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003842 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005620 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.002814 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (+) 17484 | 0.003125 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.005392 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003702 | | 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | 0.003269 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003123 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004457 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004789 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.003061 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006080 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004201 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005133 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003659 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004787 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003568 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005585 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002844 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004145 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008412 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003764 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004152 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005499 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007813 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.002919 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004704 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003441 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003109 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006036 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.002793 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003546 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003154 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.003363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.002750 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.1681651260632862 Iter. 1: Coupled cluster CCSD energy : -460.1815335075989992 Iter. 2: Coupled cluster CCSD energy : -460.1854479596653960 Iter. 3: Coupled cluster CCSD energy : -460.1853658574909218 Iter. 4: Coupled cluster CCSD energy : -460.1853613399017604 Iter. 5: Coupled cluster CCSD energy : -460.1853632003729899 Iter. 6: Coupled cluster CCSD energy : -460.1853630975055580 Iter. 7: Coupled cluster CCSD energy : -460.1853633361967013 Iter. 8: Coupled cluster CCSD energy : -460.1853633243070476 Iter. 9: Coupled cluster CCSD energy : -460.1853633206644076 CCSD energy converged to within 0.10D-07 is -460.185363320664 Final 2-norm of the CC vector function: 3.05746384D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9212725458 Total RSTAR energy: -460.1681651261 Total CCSD energy: -460.1853633207 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5650659501 15.3762266715 2 0.6118963144 16.6505457089 3 0.6506775038 17.7058355530 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.620297370587139 @@ 1 2 -459.573467006225655 @@ 1 3 -459.534685816851209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7733 % Double Excitation Contribution : 5.2267 % ||T1||/||T2|| : 4.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.957630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.072291 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.058843 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.051235 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.058843 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.051235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194703 Printed all double excitations greater than 0.045724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8826 % Double Excitation Contribution : 3.1174 % ||T1||/||T2|| : 5.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.693368 | | 3 3 | 1 2 | 136 | | 0.693368 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052564 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3621 % Double Excitation Contribution : 4.6379 % ||T1||/||T2|| : 4.5345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.750765 | | 2 2 | 1 2 | 116 | | 0.313605 | | 2 2 | 2 2 | 117 | | 0.282463 | | 3 3 | 1 2 | 136 | | 0.313605 | | 3 3 | 2 2 | 137 | | 0.282463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.045770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043071 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5413014582 14.7295619516 2 0.5716070690 15.5542195705 3 0.5838079945 15.8862236443 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.644061862496812 @@ 1 2 -459.613756251708480 @@ 1 3 -459.601555326124469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8294 % Double Excitation Contribution (+/-): 0.2366 % / 0.9340 % ||T1||/||T2|| : 9.1884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.826957 | | 1 1 | 2 5 | 86 | | 0.322425 | | 1 1 | 4 5 | 88 | | -0.210856 | | 2 2 | 1 2 | 116 | | 0.242319 | | 3 3 | 1 2 | 136 | | 0.242319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.023721 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.024608 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.024608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1539 % Double Excitation Contribution (+/-): 0.2565 % / 0.5896 % ||T1||/||T2|| : 10.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.374006 | | 2 2 | 1 2 | 116 | | 0.635373 | | 3 3 | 1 2 | 136 | | 0.635373 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1961 % Double Excitation Contribution (+/-): 0.1543 % / 0.6497 % ||T1||/||T2|| : 11.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.275659 | | 1 1 | 2 5 | 86 | | -0.399098 | | 1 1 | 3 5 | 87 | | 0.280649 | | 2 2 | 2 2 | 117 | | -0.555435 | | 3 3 | 2 2 | 137 | | -0.555435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.004025 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.004578 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.004311 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.003674 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.003665 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.005982 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.005776 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004131 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.003993 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.004217 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004232 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.010496 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.005748 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.009928 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005024 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005928 | | 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003636 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.003711 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004350 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006098 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.014070 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004353 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.007454 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.007054 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004111 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.005600 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.012416 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.009182 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004877 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.009466 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.010670 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005477 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.007874 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004436 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.004818 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004124 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006040 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004336 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003816 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004251 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004863 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003860 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.004383 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005927 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.003711 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004350 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006098 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.014070 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004353 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.007454 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.007054 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004111 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.005600 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.012416 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.009182 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004877 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.009466 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.010670 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005477 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.007874 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004436 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.004818 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004124 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006040 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004336 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003816 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004251 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004863 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003860 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.004383 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005927 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.009842 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.006964 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005864 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005864 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.006652 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003780 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.006652 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003780 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.009842 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003885 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004484 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004031 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004529 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009028 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003968 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.013519 | | 1 2 2 1 | 10 2 2 4 | 81 32 | (-) 13857 | 0.003589 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.006729 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007148 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004042 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005156 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007580 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004111 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.013519 | | 4 2 3 1 | 2 2 2 4 | 98 32 | (-) 15370 | -0.003589 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007148 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007580 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004307 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.006131 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004307 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006131 | | 4 1 3 2 | 1 5 2 2 | 97 76 | (+) 15317 | 0.003650 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008510 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008510 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003885 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004484 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004031 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004529 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004111 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.013519 | | 4 3 2 1 | 2 2 2 4 | 56 32 | (-) 17207 | -0.003589 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007148 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007580 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009028 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003968 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.013519 | | 1 3 3 1 | 10 2 2 4 | 89 32 | (-) 19583 | -0.003589 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.006729 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007148 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004042 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005156 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007580 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004307 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006131 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004307 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.006131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.003586 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3856770168 10.4948054857 2 0.4822299025 13.1221431536 3 0.5828713020 15.8607349440 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.799686303840872 @@ 2 2 -459.703133418196558 @@ 2 3 -459.602492018651674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3924 % Double Excitation Contribution : 3.6076 % ||T1||/||T2|| : 5.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.079375 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057593 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.038537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6141 % Double Excitation Contribution : 3.3859 % ||T1||/||T2|| : 5.3418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.915348 | | 1 2 | 3 2 | 74 | | -0.277806 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.039485 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.056389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9501 % Double Excitation Contribution : 4.0499 % ||T1||/||T2|| : 4.8674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.295770 | | 1 2 | 3 2 | 74 | | 0.922996 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.078207 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.047809 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040249 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3734946994 10.1633077665 2 0.4410938225 12.0027734772 3 0.5682275069 15.4622570095 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.811868621238091 @@ 2 2 -459.744269498144149 @@ 2 3 -459.617135813744596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9705 % Double Excitation Contribution (+/-): 0.2212 % / 0.8084 % ||T1||/||T2|| : 9.8047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.963414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.034724 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021919 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2423 % Double Excitation Contribution (+/-): 0.1301 % / 0.6276 % ||T1||/||T2|| : 11.4446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.881791 | | 1 2 | 3 2 | 74 | | -0.373588 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.021208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9544 % Double Excitation Contribution (+/-): 0.1947 % / 0.8509 % ||T1||/||T2|| : 9.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.382392 | | 1 2 | 3 2 | 74 | | 0.904819 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025902 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.024556 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020451 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3856770168 10.4948054857 2 0.4822299025 13.1221431536 3 0.5828713020 15.8607349440 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.799686303840872 @@ 3 2 -459.703133418196614 @@ 3 3 -459.602492018651674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3924 % Double Excitation Contribution : 3.6076 % ||T1||/||T2|| : 5.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968821 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.038537 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057593 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.079375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6141 % Double Excitation Contribution : 3.3859 % ||T1||/||T2|| : 5.3418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.915348 | | 1 3 | 3 2 | 82 | | -0.277806 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.056389 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.039485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9501 % Double Excitation Contribution : 4.0499 % ||T1||/||T2|| : 4.8674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.295770 | | 1 3 | 3 2 | 82 | | 0.922996 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040995 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.047809 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.078207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040249 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3734946994 10.1633077665 2 0.4410938225 12.0027734772 3 0.5682275069 15.4622570095 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.811868621238091 @@ 3 2 -459.744269498144149 @@ 3 3 -459.617135813744596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9705 % Double Excitation Contribution (+/-): 0.2212 % / 0.8084 % ||T1||/||T2|| : 9.8047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.963414 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028634 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.034724 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2423 % Double Excitation Contribution (+/-): 0.1301 % / 0.6276 % ||T1||/||T2|| : 11.4446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.881791 | | 1 3 | 3 2 | 82 | | -0.373588 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.021208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9544 % Double Excitation Contribution (+/-): 0.1947 % / 0.8509 % ||T1||/||T2|| : 9.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.382392 | | 1 3 | 3 2 | 82 | | 0.904819 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022299 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.024556 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020451 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6118962133 16.6505429572 2 0.6144500259 16.7200357330 3 0.6567583835 17.8713047077 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.573467107346005 @@ 4 2 -459.570913294749630 @@ 4 3 -459.528604937122111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2328 % Double Excitation Contribution : 3.7672 % ||T1||/||T2|| : 5.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691039 | | 3 2 | 1 2 | 31 | | 0.691039 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057482 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047294 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057482 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4082 % Double Excitation Contribution : 3.5918 % ||T1||/||T2|| : 5.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.689109 | | 3 2 | 1 2 | 31 | | 0.689109 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044499 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044499 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044499 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5661 % Double Excitation Contribution : 3.4339 % ||T1||/||T2|| : 5.3029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.690000 | | 3 2 | 2 2 | 32 | | -0.690000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009637 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009637 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009991 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009991 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.007528 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.007528 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.015794 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008208 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.013972 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.034941 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.008174 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009567 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034941 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009567 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014947 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.010625 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.024642 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007866 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019303 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.024642 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019303 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034941 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.024642 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009567 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019303 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.015794 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014947 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008208 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.010625 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.013972 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.034941 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.024642 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.008174 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007866 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009567 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019303 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.009488 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.013428 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.007539 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015658 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.009488 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.009488 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.013428 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.013428 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.009488 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.013428 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.007539 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.015658 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.007539 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.007539 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.015658 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015658 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.023413 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.014326 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.023413 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007564 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017780 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012635 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008340 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011936 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007564 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.018724 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012243 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.016522 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.018724 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010757 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012243 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021763 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010132 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017780 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007419 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.023413 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007564 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.018724 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012243 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.013636 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023268 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.016422 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017780 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010654 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.012245 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010581 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.013240 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017780 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.016522 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.013636 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014326 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.023413 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007564 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.018724 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010757 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012243 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017780 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.012245 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010581 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.013240 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017780 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011936 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023268 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.016422 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017780 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010654 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021763 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010132 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012635 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008340 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017780 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196536 Printed all double excitations greater than 0.007412 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5943801623 16.1739069627 2 0.6156301197 16.7521477174 3 0.6276003926 17.0778754134 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.590983158381334 @@ 4 2 -459.569733201000020 @@ 4 3 -459.557762928062175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1293 % Double Excitation Contribution (+/-): 0.1509 % / 0.7198 % ||T1||/||T2|| : 10.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695369 | | 3 2 | 1 2 | 31 | | 0.695369 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020601 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9121 % Double Excitation Contribution (+/-): 0.1617 % / 0.9262 % ||T1||/||T2|| : 9.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.699817 | | 3 2 | 1 2 | 31 | | 0.699817 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027215 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2860 % Double Excitation Contribution (+/-): 0.1110 % / 0.6030 % ||T1||/||T2|| : 11.7921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.693425 | | 3 2 | 2 2 | 32 | | 0.693426 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017502 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016900 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.1853633206644076 Iter. 1: Coupled cluster CC3 energy : -460.1929876987742887 Iter. 2: Coupled cluster CC3 energy : -460.1933475075659317 Iter. 3: Coupled cluster CC3 energy : -460.1934407256538861 Iter. 4: Coupled cluster CC3 energy : -460.1934426519640056 Iter. 5: Coupled cluster CC3 energy : -460.1934414426043531 Iter. 6: Coupled cluster CC3 energy : -460.1934416084494615 Iter. 7: Coupled cluster CC3 energy : -460.1934416405358661 Iter. 8: Coupled cluster CC3 energy : -460.1934416333540412 CC3 energy converged to within 0.10D-07 is -460.193441633354 Final 2-norm of the CC vector function: 3.43954891D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9212725458 Total RSTAR energy: -460.1853633207 Total CC3 energy: -460.1934416334 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.650678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5624644011 15.3054349237 2 0.6099765197 16.5983054367 3 0.6489798089 17.6596389256 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.630977232218413 @@ 1 2 -459.583465113649765 @@ 1 3 -459.544461824411599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4861 % Double Excitation Contribution : 6.5139 % ||T1||/||T2|| : 3.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.951121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.081079 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.069353 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058775 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.069353 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3820 % Double Excitation Contribution : 3.6180 % ||T1||/||T2|| : 5.1614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691734 | | 3 3 | 1 2 | 136 | | 0.691734 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056956 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5241 % Double Excitation Contribution : 5.4759 % ||T1||/||T2|| : 4.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.739838 | | 2 2 | 1 2 | 116 | | 0.329760 | | 2 2 | 2 2 | 117 | | 0.273978 | | 3 3 | 1 2 | 136 | | 0.329760 | | 3 3 | 2 2 | 137 | | 0.273978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.050575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046801 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= 0.648980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562465 15.305446 2 0.609978 16.598337 3 0.648981 17.659671 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 -459.544460660834091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4861 % Double Excitation Contribution : 6.5139 % ||T1||/||T2|| : 3.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.951121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.081079 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.069353 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058775 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.069353 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3820 % Double Excitation Contribution : 3.6180 % ||T1||/||T2|| : 5.1614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691734 | | 3 3 | 1 2 | 136 | | 0.691734 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056956 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5241 % Double Excitation Contribution : 5.4759 % ||T1||/||T2|| : 4.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.739838 | | 2 2 | 1 2 | 116 | | 0.329760 | | 2 2 | 2 2 | 117 | | 0.273978 | | 3 3 | 1 2 | 136 | | 0.329760 | | 3 3 | 2 2 | 137 | | 0.273978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.050575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046801 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= 0.609978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562507 15.306594 2 0.610026 16.599646 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.583415832299409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5069 % Double Excitation Contribution : 6.4931 % ||T1||/||T2|| : 3.7949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.951234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.080939 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.069152 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058660 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.069152 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193398 Printed all double excitations greater than 0.050963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3887 % Double Excitation Contribution : 3.6113 % ||T1||/||T2|| : 5.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691759 | | 3 3 | 1 2 | 136 | | 0.691759 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056888 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.038007 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562556 15.307932 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.630885455965711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5321 % Double Excitation Contribution : 6.4679 % ||T1||/||T2|| : 3.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.951364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.080784 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.068937 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058520 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.068937 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.193424 Printed all double excitations greater than 0.050864 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.583808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5398922106 14.6912143758 2 0.5706684486 15.5286784103 3 0.5833381003 15.8734371726 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.653549422710398 @@ 1 2 -459.622773184793857 @@ 1 3 -459.610103533015490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5476 % Double Excitation Contribution (+/-): 0.2943 % / 1.1581 % ||T1||/||T2|| : 8.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.834384 | | 1 1 | 2 5 | 86 | | 0.317167 | | 1 1 | 4 5 | 88 | | -0.210281 | | 2 2 | 1 2 | 116 | | 0.232171 | | 3 3 | 1 2 | 136 | | 0.232171 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026964 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029143 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024900 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029143 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0146 % Double Excitation Contribution (+/-): 0.3052 % / 0.6802 % ||T1||/||T2|| : 10.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.356114 | | 2 2 | 1 2 | 116 | | 0.640548 | | 3 3 | 1 2 | 136 | | 0.640548 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.031023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0807 % Double Excitation Contribution (+/-): 0.1738 % / 0.7455 % ||T1||/||T2|| : 10.3817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.264904 | | 1 1 | 2 5 | 86 | | -0.414037 | | 1 1 | 3 5 | 87 | | 0.285426 | | 2 2 | 2 2 | 117 | | -0.549756 | | 3 3 | 2 2 | 137 | | -0.549756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.004329 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.004991 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.004467 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006623 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.003923 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.006397 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004332 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004223 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.004468 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004573 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.011587 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006317 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011057 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005566 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006305 | | 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003838 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004258 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006705 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.015448 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004732 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.008118 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.007608 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004321 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.006449 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.014167 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010341 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005005 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.011000 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.011940 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.006013 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.008260 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.003847 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004490 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.005351 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004408 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006358 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004563 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003841 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004501 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.005084 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004145 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.004765 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006304 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | -0.003939 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004258 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006705 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.015448 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004732 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.008118 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.007608 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004321 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.006449 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.014167 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010341 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005005 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.011000 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.011940 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.006013 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.008260 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.003847 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004490 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.005351 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004408 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006358 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004563 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003841 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004501 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.005084 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004145 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.004765 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006304 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | -0.003939 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010496 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.007931 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006459 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006459 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.007042 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.007042 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010496 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003995 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004613 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004032 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004698 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009747 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.004331 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014192 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.007605 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007524 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004273 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005247 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007601 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004321 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014192 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007524 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007601 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004140 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004743 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.007253 | | 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | 0.003929 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004743 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.007253 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.003929 | | 4 1 3 2 | 1 5 2 2 | 97 76 | (+) 15317 | 0.004090 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008614 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008614 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003995 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004613 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004032 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004698 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004321 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014192 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007524 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007601 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009747 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.004331 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014192 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.007605 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007524 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004273 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005247 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007601 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004743 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.007253 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.003929 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004140 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004743 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.007253 | | 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | -0.003929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.003835 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= 0.583338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539892 14.691204 2 0.570668 15.528676 3 0.583338 15.873439 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 -459.610103475794062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5476 % Double Excitation Contribution (+/-): 0.2943 % / 1.1581 % ||T1||/||T2|| : 8.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.834388 | | 1 1 | 2 5 | 86 | | 0.317165 | | 1 1 | 4 5 | 88 | | -0.210281 | | 2 2 | 1 2 | 116 | | 0.232166 | | 3 3 | 1 2 | 136 | | 0.232166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026964 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029143 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024900 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029143 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0146 % Double Excitation Contribution (+/-): 0.3052 % / 0.6802 % ||T1||/||T2|| : 10.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.356109 | | 2 2 | 1 2 | 116 | | 0.640549 | | 3 3 | 1 2 | 136 | | 0.640549 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.031023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0807 % Double Excitation Contribution (+/-): 0.1738 % / 0.7455 % ||T1||/||T2|| : 10.3817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.264899 | | 1 1 | 2 5 | 86 | | -0.414038 | | 1 1 | 3 5 | 87 | | 0.285426 | | 2 2 | 2 2 | 117 | | -0.549756 | | 3 3 | 2 2 | 137 | | -0.549756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.004329 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.004991 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.004467 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006623 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.003923 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.006397 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004332 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004223 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.004468 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004573 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.011587 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006317 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011057 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005566 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006305 | | 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003838 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004258 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006705 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.015448 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004732 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.008118 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.007608 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004321 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.006449 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.014167 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010341 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005005 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.011000 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.011940 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.006013 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.008260 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.003847 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004490 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.005351 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004408 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006358 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004563 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003841 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004501 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.005084 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004145 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.004765 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006304 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | -0.003939 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004258 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006705 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.015448 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004732 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.008118 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.007608 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004321 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.006449 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.014167 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010341 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005005 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.011000 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.011940 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.006013 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.008260 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.003847 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004490 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.005351 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004408 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006358 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004563 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003841 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004501 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.005084 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004145 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.004765 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006304 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | -0.003939 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010496 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.007931 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006459 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006459 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.007042 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.007042 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010496 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003995 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004613 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004032 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004698 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009747 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.004331 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014192 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.007605 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007524 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004273 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005247 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007601 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004321 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014192 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007524 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007601 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004139 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004743 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.007253 | | 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | 0.003929 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004743 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.007253 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.003929 | | 4 1 3 2 | 1 5 2 2 | 97 76 | (+) 15317 | 0.004090 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008614 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008614 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003995 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004613 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004032 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004698 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004321 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014192 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007524 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007601 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009747 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.004331 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014192 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.007605 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007524 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004273 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005247 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007601 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004743 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.007253 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.003929 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004139 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004743 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.007253 | | 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | -0.003929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.003835 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= 0.570668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539881 14.690916 2 0.570666 15.528606 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.622775837211805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5474 % Double Excitation Contribution (+/-): 0.2944 % / 1.1583 % ||T1||/||T2|| : 8.2365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.834477 | | 1 1 | 2 5 | 86 | | 0.317161 | | 1 1 | 4 5 | 88 | | -0.210296 | | 2 2 | 1 2 | 116 | | 0.232012 | | 3 3 | 1 2 | 136 | | 0.232012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026967 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029146 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024902 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029146 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0148 % Double Excitation Contribution (+/-): 0.3052 % / 0.6800 % ||T1||/||T2|| : 10.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.355914 | | 2 2 | 1 2 | 116 | | 0.640601 | | 3 3 | 1 2 | 136 | | 0.640601 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.031026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539920 14.691974 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.653521512052009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5511 % Double Excitation Contribution (+/-): 0.2934 % / 1.1554 % ||T1||/||T2|| : 8.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.834532 | | 1 1 | 2 5 | 86 | | 0.317134 | | 1 1 | 4 5 | 88 | | -0.210280 | | 2 2 | 1 2 | 116 | | 0.231988 | | 3 3 | 1 2 | 136 | | 0.231988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.026923 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029078 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024863 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029078 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024074 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.582871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3836627711 10.4399950720 2 0.4808339144 13.0841563852 3 0.5807161258 15.8020896151 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.809778862233770 @@ 2 2 -459.712607718979541 @@ 2 3 -459.612725507590653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7069 % Double Excitation Contribution : 4.2931 % ||T1||/||T2|| : 4.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.088890 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.067343 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.044100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2105 % Double Excitation Contribution : 3.7895 % ||T1||/||T2|| : 5.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.914392 | | 1 2 | 3 2 | 74 | | -0.275557 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.042273 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061854 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2776 % Double Excitation Contribution : 4.7224 % ||T1||/||T2|| : 4.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.293180 | | 1 2 | 3 2 | 74 | | 0.920155 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.085501 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.054066 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043462 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= 0.580716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383664 10.440018 2 0.480836 13.084210 3 0.580718 15.802128 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 -459.612724092064184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7069 % Double Excitation Contribution : 4.2931 % ||T1||/||T2|| : 4.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.088890 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.067343 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.044100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2105 % Double Excitation Contribution : 3.7895 % ||T1||/||T2|| : 5.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.914392 | | 1 2 | 3 2 | 74 | | -0.275556 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.042273 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061854 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2776 % Double Excitation Contribution : 4.7224 % ||T1||/||T2|| : 4.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.293177 | | 1 2 | 3 2 | 74 | | 0.920156 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.085501 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.054066 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043462 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= 0.480836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383757 10.442570 2 0.480945 13.087190 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= 0.480945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383757 10.442569 2 0.480945 13.087187 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 -459.712496331592433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7342 % Double Excitation Contribution : 4.2658 % ||T1||/||T2|| : 4.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.088471 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.066910 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195688 Printed all double excitations greater than 0.041307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2234 % Double Excitation Contribution : 3.7766 % ||T1||/||T2|| : 5.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.914471 | | 1 2 | 3 2 | 74 | | -0.275547 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.042196 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061663 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038867 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383846 10.444973 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 -459.809595941193493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7582 % Double Excitation Contribution : 4.2418 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.088104 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.066527 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041191 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.568228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3719576767 10.1214832492 2 0.4404922551 11.9864039950 3 0.5666513867 15.4193685957 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.821483956702366 @@ 2 2 -459.752949378255209 @@ 2 3 -459.626790246686028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.2742 % / 0.9622 % ||T1||/||T2|| : 8.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039064 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026078 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.033429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.1482 % / 0.7030 % ||T1||/||T2|| : 10.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.883260 | | 1 2 | 3 2 | 74 | | -0.370840 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.2364 % / 1.0007 % ||T1||/||T2|| : 8.9351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.380703 | | 1 2 | 3 2 | 74 | | 0.904575 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.028437 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.027722 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 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= 0.566651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371957 10.121458 2 0.440493 11.986416 3 0.566651 15.419357 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 -459.626790659109474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.2742 % / 0.9622 % ||T1||/||T2|| : 8.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039064 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026078 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.033429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.1482 % / 0.7030 % ||T1||/||T2|| : 10.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.883261 | | 1 2 | 3 2 | 74 | | -0.370839 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.2364 % / 1.0007 % ||T1||/||T2|| : 8.9351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.380701 | | 1 2 | 3 2 | 74 | | 0.904576 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.028437 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.027722 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 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= 0.440493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372058 10.124206 2 0.440600 11.989329 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= 0.440600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372058 10.124208 2 0.440600 11.989329 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 -459.752841903277044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7737 % Double Excitation Contribution (+/-): 0.2715 % / 0.9547 % ||T1||/||T2|| : 8.9749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.038830 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.025841 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.033169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1523 % Double Excitation Contribution (+/-): 0.1474 % / 0.7003 % ||T1||/||T2|| : 10.8148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.883292 | | 1 2 | 3 2 | 74 | | -0.370831 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018415 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372112 10.125677 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.821329845390096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7785 % Double Excitation Contribution (+/-): 0.2703 % / 0.9512 % ||T1||/||T2|| : 8.9927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.962919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.038725 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.025739 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.033057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022104 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.582871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3836627711 10.4399950720 2 0.4808339144 13.0841563852 3 0.5807161258 15.8020896151 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.809778862233827 @@ 3 2 -459.712607718979598 @@ 3 3 -459.612725507590653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7069 % Double Excitation Contribution : 4.2931 % ||T1||/||T2|| : 4.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965221 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.044100 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.067343 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.088890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2105 % Double Excitation Contribution : 3.7895 % ||T1||/||T2|| : 5.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.914392 | | 1 3 | 3 2 | 82 | | -0.275557 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039815 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061854 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.042273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2776 % Double Excitation Contribution : 4.7224 % ||T1||/||T2|| : 4.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.293180 | | 1 3 | 3 2 | 82 | | 0.920155 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045903 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.054066 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.085501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043462 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= 0.580716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383664 10.440018 2 0.480836 13.084210 3 0.580718 15.802128 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 -459.612724092064184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7069 % Double Excitation Contribution : 4.2931 % ||T1||/||T2|| : 4.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965221 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.044100 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.067343 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.088890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2105 % Double Excitation Contribution : 3.7895 % ||T1||/||T2|| : 5.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.914392 | | 1 3 | 3 2 | 82 | | -0.275556 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039815 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061854 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.042273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2776 % Double Excitation Contribution : 4.7224 % ||T1||/||T2|| : 4.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.293177 | | 1 3 | 3 2 | 82 | | 0.920156 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045903 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.054066 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.085501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043462 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= 0.480836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383757 10.442570 2 0.480945 13.087190 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= 0.480945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383757 10.442569 2 0.480945 13.087187 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 -459.712496331592433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7342 % Double Excitation Contribution : 4.2658 % ||T1||/||T2|| : 4.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965371 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043878 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.066910 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.088471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195688 Printed all double excitations greater than 0.041307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2234 % Double Excitation Contribution : 3.7766 % ||T1||/||T2|| : 5.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.914471 | | 1 3 | 3 2 | 82 | | -0.275547 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039627 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061663 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.042196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038867 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383846 10.444973 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 -459.809595941193493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7582 % Double Excitation Contribution : 4.2418 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965497 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043686 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.066527 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.088104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041191 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.568228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3719576767 10.1214832492 2 0.4404922551 11.9864039950 3 0.5666513867 15.4193685957 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.821483956702423 @@ 3 2 -459.752949378255209 @@ 3 3 -459.626790246686028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.2742 % / 0.9622 % ||T1||/||T2|| : 8.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962821 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.033429 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039064 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.1482 % / 0.7030 % ||T1||/||T2|| : 10.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.883260 | | 1 3 | 3 2 | 82 | | -0.370840 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.2364 % / 1.0007 % ||T1||/||T2|| : 8.9351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.380703 | | 1 3 | 3 2 | 82 | | 0.904575 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024943 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.027722 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.028437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 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= 0.566651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371957 10.121458 2 0.440493 11.986416 3 0.566651 15.419357 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 -459.626790659109474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.2742 % / 0.9622 % ||T1||/||T2|| : 8.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962822 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.033429 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039064 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.1482 % / 0.7030 % ||T1||/||T2|| : 10.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.883261 | | 1 3 | 3 2 | 82 | | -0.370839 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.2364 % / 1.0007 % ||T1||/||T2|| : 8.9351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.380701 | | 1 3 | 3 2 | 82 | | 0.904576 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024943 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.027722 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.028437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 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= 0.440493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372058 10.124206 2 0.440600 11.989329 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= 0.440600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372058 10.124208 2 0.440600 11.989329 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 -459.752841903277044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7737 % Double Excitation Contribution (+/-): 0.2715 % / 0.9547 % ||T1||/||T2|| : 8.9749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962887 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.033169 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.038830 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.025841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1523 % Double Excitation Contribution (+/-): 0.1474 % / 0.7003 % ||T1||/||T2|| : 10.8148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.883292 | | 1 3 | 3 2 | 82 | | -0.370831 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018415 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372112 10.125677 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.821329845390096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7785 % Double Excitation Contribution (+/-): 0.2703 % / 0.9512 % ||T1||/||T2|| : 8.9927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.962919 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.033057 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.038725 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.025739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022104 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.656758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6099697339 16.5981207864 2 0.6126867392 16.6720542608 3 0.6561781317 17.8555152515 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.583471899423159 @@ 4 2 -459.580754894150004 @@ 4 3 -459.537263501667951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution : 4.3783 % ||T1||/||T2|| : 4.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689001 | | 3 2 | 1 2 | 31 | | 0.689001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.061055 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052426 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.061055 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8276 % Double Excitation Contribution : 4.1724 % ||T1||/||T2|| : 4.7924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.687385 | | 3 2 | 1 2 | 31 | | 0.687385 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049722 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049722 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049722 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2476 % Double Excitation Contribution : 3.7524 % ||T1||/||T2|| : 5.0645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.689223 | | 3 2 | 2 2 | 32 | | -0.689223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009665 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009665 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010230 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010230 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.016932 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008796 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.014647 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.036674 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.008451 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009769 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.036674 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009769 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016399 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.011552 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.026307 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008137 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019598 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.026307 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019598 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.036674 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.026307 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009769 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019598 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.016932 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016399 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008796 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.011552 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.014647 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.036674 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.026307 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.008451 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008137 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009769 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019598 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.010386 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014510 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.007895 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016228 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.010386 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.010386 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.014510 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014510 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.010386 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.014510 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.007895 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016228 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.007895 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.007895 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016228 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016228 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.024667 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015147 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.024667 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017896 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013390 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008427 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012212 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.020114 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012394 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017185 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.020114 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011292 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012394 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.023148 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010373 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017896 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.024667 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.020114 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012394 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014718 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.024937 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017384 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017896 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010801 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.013120 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011262 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014043 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017896 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017185 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014718 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.015147 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.024667 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.020114 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011292 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012394 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017896 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.013120 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011262 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014043 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017896 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012212 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.024937 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017384 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017896 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010801 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.023148 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010373 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013390 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008427 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.007748 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= 0.656178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609970 16.598135 2 0.612687 16.672065 3 0.656179 17.855528 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.537263023802836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution : 4.3783 % ||T1||/||T2|| : 4.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689001 | | 3 2 | 1 2 | 31 | | 0.689001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.061055 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052426 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.061055 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8276 % Double Excitation Contribution : 4.1724 % ||T1||/||T2|| : 4.7924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.687385 | | 3 2 | 1 2 | 31 | | 0.687385 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049722 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049722 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049722 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2476 % Double Excitation Contribution : 3.7524 % ||T1||/||T2|| : 5.0645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.689223 | | 3 2 | 2 2 | 32 | | -0.689223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009665 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009665 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010230 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010230 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.016932 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008796 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.014647 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.036674 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.008451 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009769 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.036674 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009769 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016399 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.011552 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.026307 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008137 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019598 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.026307 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019598 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.036674 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.026307 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009769 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019598 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.016932 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016399 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008796 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.011552 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.014647 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.036674 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.026307 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.008451 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008137 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009769 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019598 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.010386 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014510 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.007895 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016228 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.010386 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.010386 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.014510 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014510 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.010386 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.014510 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.007895 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016228 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.007895 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.007895 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016228 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016228 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.024667 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015147 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.024667 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017896 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013390 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008427 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012212 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.020114 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012394 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017185 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.020114 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011292 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012394 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.023148 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010373 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017896 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.024667 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.020114 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012394 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014718 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.024937 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017384 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017896 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010801 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.013120 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011262 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014043 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017896 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017185 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014718 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.015147 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.024667 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.020114 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011292 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012394 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017896 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.013120 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011262 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014043 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017896 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012212 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.024937 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017384 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017896 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010801 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.023148 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010373 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013390 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008427 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.007748 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= 0.612687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610021 16.599505 2 0.612731 16.673247 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.580711077333035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6318 % Double Excitation Contribution : 4.3682 % ||T1||/||T2|| : 4.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689037 | | 3 2 | 1 2 | 31 | | 0.689037 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060986 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052337 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060986 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8356 % Double Excitation Contribution : 4.1644 % ||T1||/||T2|| : 4.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.687414 | | 3 2 | 1 2 | 31 | | 0.687414 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049652 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049652 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049652 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040814 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610023 16.599569 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 -459.583418695082003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6318 % Double Excitation Contribution : 4.3682 % ||T1||/||T2|| : 4.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689037 | | 3 2 | 1 2 | 31 | | 0.689037 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060986 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052337 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060986 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041801 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.627600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5929767083 16.1357170370 2 0.6141595395 16.7121311954 3 0.6275476580 17.0764404330 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.600464925059441 @@ 4 2 -459.579282093859263 @@ 4 3 -459.565893975315134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9866 % Double Excitation Contribution (+/-): 0.1745 % / 0.8389 % ||T1||/||T2|| : 9.8830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695453 | | 3 2 | 1 2 | 31 | | 0.695453 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023188 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7181 % Double Excitation Contribution (+/-): 0.1947 % / 1.0872 % ||T1||/||T2|| : 8.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.699371 | | 3 2 | 1 2 | 31 | | 0.699371 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029161 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2141 % Double Excitation Contribution (+/-): 0.1241 % / 0.6618 % ||T1||/||T2|| : 11.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.694092 | | 3 2 | 2 2 | 32 | | 0.694092 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.018404 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.018404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017730 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= 0.627548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592977 16.135717 2 0.614160 16.712131 3 0.627548 17.076441 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 -459.565893955001741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9866 % Double Excitation Contribution (+/-): 0.1745 % / 0.8389 % ||T1||/||T2|| : 9.8830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695453 | | 3 2 | 1 2 | 31 | | 0.695453 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023188 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7181 % Double Excitation Contribution (+/-): 0.1947 % / 1.0872 % ||T1||/||T2|| : 8.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.699371 | | 3 2 | 1 2 | 31 | | 0.699371 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029161 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2141 % Double Excitation Contribution (+/-): 0.1241 % / 0.6618 % ||T1||/||T2|| : 11.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.694092 | | 3 2 | 2 2 | 32 | | 0.694092 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.018404 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.018404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017730 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= 0.614160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592978 16.135750 2 0.614160 16.712146 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.579281553323483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9866 % Double Excitation Contribution (+/-): 0.1745 % / 0.8389 % ||T1||/||T2|| : 9.8830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695453 | | 3 2 | 1 2 | 31 | | 0.695453 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023188 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7181 % Double Excitation Contribution (+/-): 0.1947 % / 1.0872 % ||T1||/||T2|| : 8.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.699371 | | 3 2 | 1 2 | 31 | | 0.699371 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029161 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022644 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593007 16.136530 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.600435046210578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9880 % Double Excitation Contribution (+/-): 0.1743 % / 0.8377 % ||T1||/||T2|| : 9.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695459 | | 3 2 | 1 2 | 31 | | 0.695459 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023158 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020119 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9212725458 Total MP2 energy: -460.1674168509 Total CC2 energy: -460.1681651261 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5708583 | 15.53384 | 125288.917 | 96.35 | | ^1A1 | 2 | 0.6168698 | 16.78588 | 135387.266 | 97.97 | | ^1A1 | 3 | 0.6587137 | 17.92451 | 144570.937 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5456653 | 14.84831 | 119759.693 | 99.18 | | ^3A1 | 2 | 0.5743563 | 15.62903 | 126056.644 | 99.34 | | ^3A1 | 3 | 0.5878065 | 15.99503 | 129008.615 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3873453 | 10.54020 | 85012.468 | 97.18 | | ^1B1 | 2 | 0.4866619 | 13.24274 | 106809.944 | 97.74 | | ^1B1 | 3 | 0.5880729 | 16.00228 | 129067.088 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3750618 | 10.20595 | 82316.545 | 99.14 | | ^3B1 | 2 | 0.4441331 | 12.08548 | 97475.949 | 99.45 | | ^3B1 | 3 | 0.5722439 | 15.57155 | 125593.017 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3873453 | 10.54020 | 85012.468 | 97.18 | | ^1B2 | 2 | 0.4866619 | 13.24274 | 106809.944 | 97.74 | | ^1B2 | 3 | 0.5880729 | 16.00228 | 129067.088 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3750618 | 10.20595 | 82316.545 | 99.14 | | ^3B2 | 2 | 0.4441331 | 12.08548 | 97475.949 | 99.45 | | ^3B2 | 3 | 0.5722439 | 15.57155 | 125593.017 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6168700 | 16.78589 | 135387.304 | 97.55 | | ^1A2 | 2 | 0.6197210 | 16.86347 | 136013.040 | 97.68 | | ^1A2 | 3 | 0.6641510 | 18.07247 | 145764.294 | 97.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5975501 | 16.26017 | 131147.090 | 99.37 | | ^3A2 | 2 | 0.6215054 | 16.91202 | 136404.667 | 99.27 | | ^3A2 | 3 | 0.6318604 | 17.19380 | 138677.329 | 99.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5973068125 2 ^1A1 -459.5512953478 3 ^1A1 -459.5094514637 1 ^3A1 -459.6224998117 2 ^3A1 -459.5938087884 3 ^3A1 -459.5803586225 1 ^1B1 -459.7808198185 2 ^1B1 -459.6815032098 3 ^1B1 -459.5800921980 1 ^3B1 -459.7931033477 2 ^3B1 -459.7240320209 3 ^3B1 -459.5959212305 1 ^1B2 -459.7808198185 2 ^1B2 -459.6815032098 3 ^1B2 -459.5800921980 1 ^3B2 -459.7931033477 2 ^3B2 -459.7240320209 3 ^3B2 -459.5959212305 1 ^1A2 -459.5512951724 2 ^1A2 -459.5484441106 3 ^1A2 -459.5040141292 1 ^3A2 -459.5706150132 2 ^3A2 -459.5466597256 3 ^3A2 -459.5363047168 Total SCF energy: -459.9212725458 Total RSTAR energy: -460.1681651261 Total CCSD energy: -460.1853633207 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5650660 | 15.37623 | 124017.640 | 94.77 | | ^1A1 | 2 | 0.6118963 | 16.65055 | 134295.717 | 96.88 | | ^1A1 | 3 | 0.6506775 | 17.70584 | 142807.204 | 95.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5413015 | 14.72956 | 118801.937 | 98.83 | | ^3A1 | 2 | 0.5716071 | 15.55422 | 125453.250 | 99.15 | | ^3A1 | 3 | 0.5838080 | 15.88622 | 128131.043 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3856770 | 10.49481 | 84646.320 | 96.39 | | ^1B1 | 2 | 0.4822299 | 13.12214 | 105837.229 | 96.61 | | ^1B1 | 3 | 0.5828713 | 15.86073 | 127925.463 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3734947 | 10.16331 | 81972.611 | 98.97 | | ^3B1 | 2 | 0.4410938 | 12.00277 | 96808.903 | 99.24 | | ^3B1 | 3 | 0.5682275 | 15.46226 | 124711.521 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3856770 | 10.49481 | 84646.320 | 96.39 | | ^1B2 | 2 | 0.4822299 | 13.12214 | 105837.229 | 96.61 | | ^1B2 | 3 | 0.5828713 | 15.86073 | 127925.463 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3734947 | 10.16331 | 81972.611 | 98.97 | | ^3B2 | 2 | 0.4410938 | 12.00277 | 96808.903 | 99.24 | | ^3B2 | 3 | 0.5682275 | 15.46226 | 124711.521 | 98.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6118962 | 16.65054 | 134295.695 | 96.23 | | ^1A2 | 2 | 0.6144500 | 16.72004 | 134856.192 | 96.41 | | ^1A2 | 3 | 0.6567584 | 17.87130 | 144141.803 | 96.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5943802 | 16.17391 | 130451.366 | 99.13 | | ^3A2 | 2 | 0.6156301 | 16.75215 | 135115.192 | 98.91 | | ^3A2 | 3 | 0.6276004 | 17.07788 | 137742.364 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6202973706 2 ^1A1 -459.5734670062 3 ^1A1 -459.5346858169 1 ^3A1 -459.6440618625 2 ^3A1 -459.6137562517 3 ^3A1 -459.6015553261 1 ^1B1 -459.7996863038 2 ^1B1 -459.7031334182 3 ^1B1 -459.6024920187 1 ^3B1 -459.8118686212 2 ^3B1 -459.7442694981 3 ^3B1 -459.6171358137 1 ^1B2 -459.7996863038 2 ^1B2 -459.7031334182 3 ^1B2 -459.6024920187 1 ^3B2 -459.8118686212 2 ^3B2 -459.7442694981 3 ^3B2 -459.6171358137 1 ^1A2 -459.5734671073 2 ^1A2 -459.5709132947 3 ^1A2 -459.5286049371 1 ^3A2 -459.5909831584 2 ^3A2 -459.5697332010 3 ^3A2 -459.5577629281 Total SCF energy: -459.9212725458 Total RSTAR energy: -460.1853633207 Total CC3 energy: -460.1934416334 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5625562 | 15.30793 | 123466.809 | 93.53 | | ^1A1 | 2 | 0.6100258 | 16.59965 | 133885.187 | 96.39 | | ^1A1 | 3 | 0.6489810 | 17.65967 | 142434.858 | 94.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5399201 | 14.69197 | 118498.768 | 98.55 | | ^3A1 | 2 | 0.5706658 | 15.52861 | 125246.664 | 99.01 | | ^3A1 | 3 | 0.5833382 | 15.87344 | 128027.926 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3838457 | 10.44497 | 84244.391 | 95.76 | | ^1B1 | 2 | 0.4809453 | 13.08719 | 105555.292 | 96.22 | | ^1B1 | 3 | 0.5807175 | 15.80213 | 127452.767 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3721118 | 10.12568 | 81669.097 | 98.78 | | ^3B1 | 2 | 0.4405997 | 11.98933 | 96700.462 | 99.15 | | ^3B1 | 3 | 0.5666510 | 15.41936 | 124365.513 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3838457 | 10.44497 | 84244.391 | 95.76 | | ^1B2 | 2 | 0.4809453 | 13.08719 | 105555.292 | 96.22 | | ^1B2 | 3 | 0.5807175 | 15.80213 | 127452.767 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3721118 | 10.12568 | 81669.097 | 98.78 | | ^3B2 | 2 | 0.4405997 | 11.98933 | 96700.462 | 99.15 | | ^3B2 | 3 | 0.5666510 | 15.41936 | 124365.513 | 98.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6100229 | 16.59957 | 133884.558 | 95.63 | | ^1A2 | 2 | 0.6127306 | 16.67325 | 134478.812 | 95.84 | | ^1A2 | 3 | 0.6561786 | 17.85553 | 144014.557 | 96.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5930066 | 16.13653 | 130149.901 | 98.99 | | ^3A2 | 2 | 0.6141601 | 16.71215 | 134792.556 | 98.72 | | ^3A2 | 3 | 0.6275477 | 17.07644 | 137730.794 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6308854560 2 ^1A1 -459.5834158323 3 ^1A1 -459.5444606608 1 ^3A1 -459.6535215121 2 ^3A1 -459.6227758372 3 ^3A1 -459.6101034758 1 ^1B1 -459.8095959412 2 ^1B1 -459.7124963316 3 ^1B1 -459.6127240921 1 ^3B1 -459.8213298454 2 ^3B1 -459.7528419033 3 ^3B1 -459.6267906591 1 ^1B2 -459.8095959412 2 ^1B2 -459.7124963316 3 ^1B2 -459.6127240921 1 ^3B2 -459.8213298454 2 ^3B2 -459.7528419033 3 ^3B2 -459.6267906591 1 ^1A2 -459.5834186951 2 ^1A2 -459.5807110773 3 ^1A2 -459.5372630238 1 ^3A2 -459.6004350462 2 ^3A2 -459.5792815533 3 ^3A2 -459.5658939550 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3863.340 978.914 Date and time (Linux) : Thu Jan 16 09:26:08 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 4 minutes 24 seconds Total wall time used in DALTON: 16 minutes 19 seconds Date and time (Linux) : Thu Jan 16 09:26:08 2020 Host name : nazare094.cluster