************************************************************************ *************** 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 09:06:46 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 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.04201993 Isotope 1 1 : 0.00000000 0.00000000 -1.45798007 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4579800698 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.617206 0.000000 1.000000 0.000000 IC 0.617206 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 818817.20 MHz ( 27.312802 cm-1) @ Nuclear repulsion energy : 11.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.74364126 -1.89014742 -6.30485312 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 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 -104.884945 -10.710979 -8.075972 -2.624037 -0.657279 -0.249995 -0.222224 -0.038557 -0.012161 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:06:46 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 -459.425938480 2.29D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 2.000249 @ MULPOP H 0.35; Cl -0.35; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.693220171 4.90D-01 -2.67D-01 5 2 2 0 Virial theorem: -V/T = 1.994006 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.707701579 1.20D-01 -1.45D-02 5 2 2 0 Virial theorem: -V/T = 1.995596 @ MULPOP H 0.14; Cl -0.14; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.709108279 2.37D-02 -1.41D-03 5 2 2 0 Virial theorem: -V/T = 1.995335 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 5 -459.709183424 2.98D-03 -7.51D-05 5 2 2 0 Virial theorem: -V/T = 1.995335 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 6 -459.709184776 5.34D-04 -1.35D-06 5 2 2 0 Virial theorem: -V/T = 1.995337 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 7 -459.709184821 1.16D-04 -4.50D-08 5 2 2 0 Virial theorem: -V/T = 1.995337 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 8 -459.709184823 1.40D-05 -2.20D-09 5 2 2 0 Virial theorem: -V/T = 1.995337 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 9 -459.709184823 2.68D-06 -2.07D-11 5 2 2 0 Virial theorem: -V/T = 1.995337 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 10 -459.709184823 3.25D-07 -2.27D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.709184823401 3.25D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.80569961 -10.56659687 -8.04187094 -1.26752066 -0.70631067 0.15493799 0.32181734 0.42056906 0.64826704 0.67304400 1.04232430 1.48517460 1.53898861 1.95779412 2.21758468 2.35879868 2.58830869 3.22449367 3.84414546 4.02958452 4.28913955 4.70655951 5.39585928 8.42950574 8.82165887 2 B1 -8.02440867 -0.49034135 0.42440888 0.59155370 1.22074074 1.72353876 2.14402812 2.39661194 2.78130225 4.06578348 4.38544140 5.54071737 3 B2 -8.02440867 -0.49034135 0.42440888 0.59155370 1.22074074 1.72353876 2.14402812 2.39661194 2.78130225 4.06578348 4.38544140 5.54071737 4 A2 0.64826704 2.21758468 2.35879868 4.02958452 E(LUMO) : 0.15493799 au (symmetry 1) - E(HOMO) : -0.49034135 au (symmetry 2) ------------------------------------------ gap : 0.64527934 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.115 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.709184823401 @ Nuclear repulsion: 11.333333333333 @ Electronic energy: -471.042518156735 @ Final gradient norm: 0.000000325328 Date and time (Linux) : Thu Jan 16 09:06:46 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0001 0.0103 0.0307 -0.9221 -0.7427 0.1336 -0.1753 2 H :s -0.0002 -0.0045 -0.0106 0.3948 0.1831 0.4480 -2.3305 3 H :s 0.0000 -0.0025 -0.0107 0.3434 0.2764 3.4053 -1.0766 4 H :pz -0.0000 0.0019 0.0055 -0.0382 -0.0225 -0.0128 -0.0288 5 H :pz -0.0001 0.0009 0.0035 0.0046 0.0066 0.3416 -0.2463 6 H :dxx -0.0000 -0.0004 -0.0007 0.0033 0.0062 0.0219 0.0525 7 H :dyy -0.0000 -0.0004 -0.0007 0.0033 0.0062 0.0219 0.0525 8 H :dzz -0.0000 0.0007 0.0020 -0.0084 -0.0028 0.0305 0.0458 9 Cl :s -1.0000 -0.0009 -0.0003 0.0018 0.0003 0.0047 0.0191 10 Cl :s 0.0003 0.9947 -0.0103 0.0242 0.0064 0.0004 0.1313 11 Cl :s 0.0010 -0.0061 0.0035 -0.8428 0.4176 -0.2912 0.3808 12 Cl :s 0.0000 0.0054 -0.0034 0.0041 0.0036 0.3284 0.0388 13 Cl :s -0.0003 -0.0066 -0.0027 0.1180 0.2047 -4.3824 2.2025 14 Cl :pz -0.0001 -0.0098 -1.0054 -0.0385 -0.0636 -0.0190 0.0795 15 Cl :pz -0.0004 -0.0058 -0.0253 0.2647 0.6906 0.0543 0.4199 16 Cl :pz 0.0001 0.0025 0.0128 -0.0035 0.0481 0.1194 -0.2134 17 Cl :pz 0.0001 0.0030 0.0123 -0.0794 -0.0839 1.2031 -2.2498 18 Cl :dxx -0.0001 0.0002 -0.0012 0.0105 0.0195 0.0514 0.0497 19 Cl :dyy -0.0001 0.0002 -0.0012 0.0105 0.0195 0.0514 0.0497 20 Cl :dzz -0.0001 0.0006 -0.0016 -0.0203 -0.0294 0.0407 -0.0697 21 Cl :dxx -0.0000 0.0020 -0.0005 -0.0007 0.0099 0.3409 0.0031 22 Cl :dyy -0.0000 0.0020 -0.0005 -0.0007 0.0099 0.3409 0.0031 23 Cl :dzz 0.0000 0.0021 -0.0004 -0.0254 -0.0297 0.1961 0.0734 24 Cl :fxxz 0.0000 0.0005 0.0024 -0.0041 -0.0014 0.0296 -0.0556 25 Cl :fyyz 0.0000 0.0005 0.0024 -0.0041 -0.0014 0.0296 -0.0556 26 Cl :fzzz 0.0000 0.0003 0.0021 0.0013 0.0070 0.0368 -0.0630 Orbital 8 9 10 11 12 13 14 1 H :s -0.0071 -0.0000 0.4539 -1.1894 1.0985 -3.1402 2.4145 2 H :s -1.7292 -0.0000 2.0749 5.1788 1.8441 4.8661 -0.8146 3 H :s -2.0228 0.0000 3.8809 0.4263 -2.3029 1.2014 1.4872 4 H :pz 0.0177 0.0000 0.0194 -0.0420 0.0106 0.1921 -0.1341 5 H :pz -0.3399 -0.0000 1.1745 -0.8273 0.4631 1.7040 0.9594 6 H :dxx 0.0192 0.0051 0.0385 -0.0616 0.0705 -0.2651 0.1614 7 H :dyy 0.0192 -0.0051 0.0385 -0.0616 0.0705 -0.2651 0.1614 8 H :dzz 0.0211 -0.0000 0.0430 -0.2305 0.0874 -0.1063 0.1316 9 Cl :s -0.0030 0.0000 -0.0136 -0.0347 0.0687 -0.0681 -0.0921 10 Cl :s 0.0768 0.0000 -0.1565 -0.2610 0.8168 -0.4022 -0.7827 11 Cl :s 0.0017 0.0000 -0.0251 -0.6510 2.7920 -0.6379 -2.1968 12 Cl :s -1.3815 -0.0000 1.2144 0.4667 -3.3934 -0.9757 1.3633 13 Cl :s 8.4215 -0.0000 -10.4786 -2.4343 9.5419 0.7543 -6.6358 14 Cl :pz -1.0130 -0.0000 -0.1661 0.9152 0.4183 -1.8656 -2.6427 15 Cl :pz -3.8823 -0.0000 -1.0301 3.3743 1.8119 -5.9338 -8.2660 16 Cl :pz 1.3429 0.0000 0.4881 -1.3665 -0.2319 3.2739 4.3166 17 Cl :pz 0.9188 0.0000 3.0084 0.1445 -1.1756 2.8471 4.6893 18 Cl :dxx -0.1949 -0.0829 0.2203 0.0953 -0.5910 -0.0353 0.0627 19 Cl :dyy -0.1949 0.0829 0.2203 0.0953 -0.5910 -0.0353 0.0627 20 Cl :dzz -0.2787 -0.0000 0.1035 -0.0035 -0.4694 -0.4049 0.5087 21 Cl :dxx -1.0313 -0.4478 1.2314 0.4674 -2.3497 -0.6035 1.3817 22 Cl :dyy -1.0313 0.4478 1.2314 0.4674 -2.3497 -0.6035 1.3817 23 Cl :dzz -1.0052 0.0000 0.4511 -0.8397 -2.9695 0.1535 0.7080 24 Cl :fxxz 0.1171 0.0091 0.1093 -0.1067 0.0778 0.3248 0.6223 25 Cl :fyyz 0.1171 -0.0091 0.1093 -0.1067 0.0778 0.3248 0.6223 26 Cl :fzzz 0.1127 0.0000 0.1424 -0.0224 0.0646 0.4341 0.5335 Orbital 15 6 H :dxx 0.0468 7 H :dyy -0.0468 18 Cl :dxx 0.6040 19 Cl :dyy -0.6040 21 Cl :dxx -0.4418 22 Cl :dyy 0.4418 24 Cl :fxxz -0.0344 25 Cl :fyyz 0.0344 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0004 -0.0170 -0.0200 0.0103 0.0174 0.0164 0.1574 2 H :px -0.0001 -0.0324 -0.1663 -0.4396 2.8696 -0.2587 -0.1180 3 H :dxz -0.0003 -0.0058 -0.0384 -0.0228 0.2491 0.0548 -0.0669 4 Cl :px -1.0061 0.0155 -1.2147 0.3330 -0.9259 3.9937 0.3024 5 Cl :px -0.0219 -0.9298 -4.7886 1.2561 -3.3517 12.6630 0.9424 6 Cl :px 0.0084 -0.0160 1.7278 -0.4357 1.0018 -6.1530 -0.4448 7 Cl :px 0.0102 -0.0297 3.3176 -0.5209 0.7512 -5.5263 -0.3811 8 Cl :dxz 0.0008 0.0120 0.0044 0.1715 0.1913 0.0864 -1.1632 9 Cl :dxz -0.0005 0.0080 -0.0323 0.6038 1.8147 -0.2237 0.8332 10 Cl :fxxx 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879 11 Cl :fxyy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879 12 Cl :fxzz 0.0017 -0.0038 0.2138 -0.0316 -0.1125 -0.7825 0.0735 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.1378 0.7153 -0.6325 1.7583 2 H :px -0.0000 -2.2467 -1.2388 0.5765 1.7632 3 H :dxz -0.0000 -0.4121 -1.0309 0.2143 1.8779 4 Cl :px 0.0000 1.1572 -0.9121 -2.9790 -0.4084 5 Cl :px 0.0000 3.8032 -3.9404 -12.1189 -1.9413 6 Cl :px -0.0000 -1.4088 1.5329 3.7418 -0.5102 7 Cl :px -0.0000 -1.1411 1.7974 4.7890 0.5299 8 Cl :dxz -0.0000 0.1329 -0.2238 -0.1637 1.5845 9 Cl :dxz -0.0000 -1.5686 -0.3923 0.2063 0.9834 10 Cl :fxxx -0.2041 -0.2908 0.4594 0.9820 0.1415 11 Cl :fxyy 0.6124 -0.2908 0.4594 0.9820 0.1415 12 Cl :fxzz -0.0000 0.8359 0.3103 1.1266 -0.8596 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0004 -0.0170 -0.0200 0.0103 0.0174 0.0164 0.1574 2 H :py -0.0001 -0.0324 -0.1663 -0.4396 2.8696 -0.2587 -0.1180 3 H :dyz -0.0003 -0.0058 -0.0384 -0.0228 0.2491 0.0548 -0.0669 4 Cl :py -1.0061 0.0155 -1.2147 0.3330 -0.9259 3.9937 0.3024 5 Cl :py -0.0219 -0.9298 -4.7886 1.2561 -3.3517 12.6630 0.9424 6 Cl :py 0.0084 -0.0160 1.7278 -0.4357 1.0018 -6.1530 -0.4448 7 Cl :py 0.0102 -0.0297 3.3176 -0.5209 0.7512 -5.5263 -0.3811 8 Cl :dyz 0.0008 0.0120 0.0044 0.1715 0.1913 0.0864 -1.1632 9 Cl :dyz -0.0005 0.0080 -0.0323 0.6038 1.8147 -0.2237 0.8332 10 Cl :fxxy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879 11 Cl :fyyy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879 12 Cl :fyzz 0.0017 -0.0038 0.2138 -0.0316 -0.1125 -0.7825 0.0735 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.1378 0.7153 -0.6325 1.7583 2 H :py 0.0000 -2.2467 -1.2388 0.5765 1.7632 3 H :dyz 0.0000 -0.4121 -1.0309 0.2143 1.8779 4 Cl :py 0.0000 1.1572 -0.9121 -2.9790 -0.4084 5 Cl :py 0.0000 3.8032 -3.9404 -12.1189 -1.9413 6 Cl :py -0.0000 -1.4088 1.5329 3.7418 -0.5102 7 Cl :py -0.0000 -1.1411 1.7974 4.7890 0.5299 8 Cl :dyz 0.0000 0.1329 -0.2238 -0.1637 1.5845 9 Cl :dyz 0.0000 -1.5686 -0.3923 0.2063 0.9834 10 Cl :fxxy 0.6124 -0.2908 0.4594 0.9820 0.1415 11 Cl :fyyy -0.2041 -0.2908 0.4594 0.9820 0.1415 12 Cl :fyzz -0.0000 0.8359 0.3103 1.1266 -0.8596 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0103 -0.0937 -0.0878 1.3097 2 Cl :dxy 0.1658 -1.2079 0.1708 -0.2982 3 Cl :dxy 0.8956 0.8837 -0.0775 -0.2373 4 Cl :fxyz -0.0182 0.0688 0.9422 0.7863 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:06:46 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 : -459.9562659020933211 Iter. 1: Coupled cluster CC2 energy : -459.9562536874755665 Iter. 2: Coupled cluster CC2 energy : -459.9570161934799444 Iter. 3: Coupled cluster CC2 energy : -459.9570380136384529 Iter. 4: Coupled cluster CC2 energy : -459.9570154704892389 Iter. 5: Coupled cluster CC2 energy : -459.9570173962006265 Iter. 6: Coupled cluster CC2 energy : -459.9570176215234483 Iter. 7: Coupled cluster CC2 energy : -459.9570175764038140 Iter. 8: Coupled cluster CC2 energy : -459.9570175710708213 CC2 energy converged to within 0.10D-07 is -459.957017571071 Final 2-norm of the CC vector function: 3.94094877D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7091848234 Total MP2 energy: -459.9562659021 Total CC2 energy: -459.9570175711 +--------------------------------------------+ ! 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 0.5830512578 15.8656317905 2 0.6175545564 16.8045143056 3 0.6624230111 18.0254470635 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.373966313256801 @@ 1 2 -459.339463014642831 @@ 1 3 -459.294594560008989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1380 % Double Excitation Contribution : 3.8620 % ||T1||/||T2|| : 4.9893 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 | | 0.969489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066160 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.060542 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.046703 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.060542 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.046703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9977 % Double Excitation Contribution : 2.0023 % ||T1||/||T2|| : 6.9959 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 | | 0.695899 | | 3 3 | 1 2 | 136 | | -0.695899 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042090 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2541 % Double Excitation Contribution : 2.7459 % ||T1||/||T2|| : 5.9513 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 | | -0.694457 | | 2 2 | 1 2 | 116 | | 0.429573 | | 2 2 | 2 2 | 117 | | 0.225453 | | 3 3 | 1 2 | 136 | | 0.429573 | | 3 3 | 2 2 | 137 | | 0.225453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.034387 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.040683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033142 -------------------------- 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 0.5583823540 15.1943567712 2 0.5819977675 15.8369648608 3 0.5965695255 16.2334825674 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.398635217052913 @@ 1 2 -459.375019803569671 @@ 1 3 -459.360448045532848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3700 % Double Excitation Contribution (+/-): 0.1980 % / 0.4321 % ||T1||/||T2|| : 12.5588 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 | | 0.615653 | | 1 1 | 2 5 | 86 | | -0.203665 | | 2 2 | 1 2 | 116 | | -0.504817 | | 3 3 | 1 2 | 136 | | -0.504817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.017216 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018060 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018060 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.017882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0301 % Double Excitation Contribution (+/-): 0.2593 % / 0.7106 % ||T1||/||T2|| : 10.1048 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 | | 0.738935 | | 2 2 | 1 2 | 116 | | 0.382923 | | 2 2 | 2 2 | 117 | | 0.236214 | | 3 3 | 1 2 | 136 | | 0.382923 | | 3 3 | 2 2 | 137 | | 0.236214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.021089 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023703 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.1558 % / 0.3697 % ||T1||/||T2|| : 13.7578 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 | | -0.345017 | | 1 1 | 3 5 | 87 | | -0.263320 | | 2 2 | 1 2 | 116 | | 0.284797 | | 2 2 | 2 2 | 117 | | -0.548376 | | 3 3 | 1 2 | 136 | | 0.284797 | | 3 3 | 2 2 | 137 | | -0.548376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.003797 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.003823 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.003187 | | 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | -0.003506 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.005526 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.004150 | | 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.003532 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004376 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006074 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.008825 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004196 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005229 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | 0.004187 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | -0.006043 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.004017 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.009234 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.005929 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005578 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.004359 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.004673 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | 0.004370 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.004223 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004200 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.004171 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.003829 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | 0.003094 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003236 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | -0.003528 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | 0.004101 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.005362 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.004467 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003005 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.003793 | | 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.003532 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004376 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006074 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.008825 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004196 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005229 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | -0.004187 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | -0.006043 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.004017 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.009234 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.005929 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005578 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.004359 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.004673 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | 0.004370 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.004223 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004200 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.004171 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.003829 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | 0.003094 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.003236 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | -0.003528 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | 0.004101 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.005362 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.004467 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003005 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.003793 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007192 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | 0.004309 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.011798 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005132 | | 3 2 3 2 | 4 1 2 2 | 139 116 | (-) 9707 | 0.003708 | | 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003350 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005132 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.006471 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | 0.002960 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003515 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.006471 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | -0.002960 | | 3 2 3 2 | 1 4 2 2 | 136 119 | (-) 9299 | -0.003708 | | 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003350 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003515 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007192 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | 0.004309 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.004374 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004292 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.003853 | | 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | -0.003476 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | 0.004219 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.006135 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003134 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | -0.009873 | | 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | 0.003663 | | 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | -0.005007 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.003902 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.006057 | | 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | 0.006151 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.003237 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.005894 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | -0.004219 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004187 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.009873 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.005007 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.006151 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.005894 | | 4 2 3 1 | 1 3 2 5 | 97 43 | (+) 15284 | 0.003236 | | 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | -0.003886 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.003784 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.003886 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.003784 | | 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | 0.003274 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | 0.007999 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.007999 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.004374 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004292 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.003853 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | -0.004219 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004187 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.009873 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.005007 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.006151 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.005894 | | 4 3 2 1 | 1 3 2 5 | 55 43 | (+) 17163 | 0.003236 | | 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | -0.003476 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | -0.004219 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.006135 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003134 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | 0.009873 | | 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | 0.003663 | | 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | 0.005007 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.003902 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.006057 | | 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | -0.006151 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.003237 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.005894 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.003886 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.003784 | | 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | 0.003886 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.003784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002900 ******************************************************************************* -------------------------- 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 0.3936423927 10.7115543900 2 0.4951843091 13.4746504906 3 0.5986827041 16.2909850799 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.563375178338106 @@ 2 2 -459.461833261936931 @@ 2 3 -459.358334867014321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2379 % Double Excitation Contribution : 2.7621 % ||T1||/||T2|| : 5.9333 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 | | 0.977638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.074503 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057471 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.036976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7858 % Double Excitation Contribution : 2.2142 % ||T1||/||T2|| : 6.6455 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 | | 0.929148 | | 1 2 | 3 2 | 74 | | 0.256990 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.037624 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.044987 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.033658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3087 % Double Excitation Contribution : 2.6913 % ||T1||/||T2|| : 6.0130 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 | | -0.282657 | | 1 2 | 3 2 | 74 | | 0.930798 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.061806 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.041229 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.033513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032810 ******************************************************************************* -------------------------- 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 0.3831581581 10.4262638526 2 0.4512212477 12.2783547335 3 0.5815991293 15.8261173625 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.573859412994977 @@ 2 2 -459.505796323420043 @@ 2 3 -459.375418441811235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.2332 % / 0.6102 % ||T1||/||T2|| : 10.8422 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 | | 0.980425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.031195 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022695 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4798 % Double Excitation Contribution (+/-): 0.1211 % / 0.3992 % ||T1||/||T2|| : 13.8283 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 | | 0.892520 | | 1 2 | 3 2 | 74 | | 0.364336 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.018619 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.014555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2426 % Double Excitation Contribution (+/-): 0.1935 % / 0.5638 % ||T1||/||T2|| : 11.4471 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 | | -0.389487 | | 1 2 | 3 2 | 74 | | 0.899218 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.020451 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.020157 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017525 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017405 ******************************************************************************* -------------------------- 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 0.3936423927 10.7115543900 2 0.4951843091 13.4746504906 3 0.5986827041 16.2909850799 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.563375178338106 @@ 3 2 -459.461833261936931 @@ 3 3 -459.358334867014321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2379 % Double Excitation Contribution : 2.7621 % ||T1||/||T2|| : 5.9333 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 | | 0.977638 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.036976 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057471 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.074503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7858 % Double Excitation Contribution : 2.2142 % ||T1||/||T2|| : 6.6455 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 | | 0.929148 | | 1 3 | 3 2 | 82 | | 0.256990 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.033658 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.044987 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.037624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3087 % Double Excitation Contribution : 2.6913 % ||T1||/||T2|| : 6.0130 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 | | -0.282657 | | 1 3 | 3 2 | 82 | | 0.930798 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.033513 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.041229 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.061806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032810 ******************************************************************************* -------------------------- 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 0.3831581581 10.4262638526 2 0.4512212477 12.2783547335 3 0.5815991293 15.8261173625 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.573859412995034 @@ 3 2 -459.505796323420043 @@ 3 3 -459.375418441811235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.2332 % / 0.6102 % ||T1||/||T2|| : 10.8422 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 | | 0.980425 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028360 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.031195 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4798 % Double Excitation Contribution (+/-): 0.1211 % / 0.3992 % ||T1||/||T2|| : 13.8283 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 | | 0.892520 | | 1 3 | 3 2 | 82 | | 0.364336 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.014555 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.018619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2426 % Double Excitation Contribution (+/-): 0.1935 % / 0.5638 % ||T1||/||T2|| : 11.4471 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 | | -0.389487 | | 1 3 | 3 2 | 82 | | 0.899218 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017525 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017863 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.020157 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.020451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017405 ******************************************************************************* -------------------------- 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 0.6175546561 16.8045170175 2 0.6202776483 16.8786134046 3 0.6728972841 18.3104665302 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.339462914980231 @@ 4 2 -459.336739922775905 @@ 4 3 -459.284120287017458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5769 % Double Excitation Contribution : 2.4231 % ||T1||/||T2|| : 6.3459 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 | | 0.694399 | | 3 2 | 1 2 | 31 | | 0.694408 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044697 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039299 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044697 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197562 Printed all double excitations greater than 0.031132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7046 % Double Excitation Contribution : 2.2954 % ||T1||/||T2|| : 6.5243 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 | | -0.691489 | | 3 2 | 1 2 | 31 | | 0.691490 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036548 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036548 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036548 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9481 % Double Excitation Contribution : 2.0519 % ||T1||/||T2|| : 6.9090 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 | | 0.692878 | | 3 2 | 2 2 | 32 | | -0.692873 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.008843 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.008843 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010349 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010349 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.010873 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.006963 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.026543 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010596 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006973 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.026544 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006973 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010953 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.010809 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.019851 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015443 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.019851 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015443 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.026543 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.019852 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006973 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015442 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.010873 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010953 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.006964 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.010810 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.026543 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.019852 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010596 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006973 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015442 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009550 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.012796 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007321 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007322 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.009551 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009552 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.009550 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.012796 | | 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | 0.007322 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.012795 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.012795 | | 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | -0.007321 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.014637 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014637 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.009861 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.005890 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012420 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012932 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008776 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | -0.006502 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010531 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.012106 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008900 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.007052 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.010795 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012105 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.007278 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.008900 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019094 | | 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.006187 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009578 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007089 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012420 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.007349 | | 3 1 2 1 | 9 5 1 5 | 29 89 | 15309 | -0.005903 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.014636 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.012104 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008901 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.007052 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.007021 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.014277 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011508 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012420 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.006977 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.008939 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.009555 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.010663 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012420 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006850 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.007054 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.010795 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.007021 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014637 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.009861 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.007054 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.012105 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.007278 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008900 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.005890 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012420 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.008939 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.009556 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.010663 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012420 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010531 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.014278 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011508 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012420 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.006977 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019094 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009578 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007089 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006850 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012933 | | 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.006187 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008776 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | 0.006502 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012420 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.007349 | | 2 3 3 3 | 9 2 1 2 | 49 137 | 18209 | 0.005903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.005730 ******************************************************************************* -------------------------- 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 0.5980812853 16.2746196433 2 0.6220888072 16.9278975450 3 0.6398841594 17.4121337122 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.358936285764116 @@ 4 2 -459.334928763886523 @@ 4 3 -459.317133411636803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.1539 % / 0.4682 % ||T1||/||T2|| : 12.6392 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 | | 0.691964 | | 3 2 | 1 2 | 31 | | 0.691966 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016676 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2770 % Double Excitation Contribution (+/-): 0.1572 % / 0.5658 % ||T1||/||T2|| : 11.7179 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 | | -0.698410 | | 3 2 | 1 2 | 31 | | 0.698413 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021244 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5377 % Double Excitation Contribution (+/-): 0.1042 % / 0.3581 % ||T1||/||T2|| : 14.6739 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 | | 0.689824 | | 3 2 | 2 2 | 32 | | 0.689802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004452 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004451 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005148 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002764 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005149 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002764 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005187 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006438 | | 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.002826 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004411 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.012178 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003308 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003255 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004590 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | -0.002814 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004273 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003465 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003811 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.008240 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006887 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004412 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.012179 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003811 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.008240 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003308 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006887 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005187 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003255 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006438 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004590 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | 0.002815 | | 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.002826 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004273 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003465 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002916 | | 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | -0.003140 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.004773 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003503 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004650 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003503 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.005071 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002916 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.003448 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.003306 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006070 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.005072 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.002786 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.006195 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003625 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.002807 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004651 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.002786 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005991 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.006195 | | 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | 0.003140 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004078 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003261 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003626 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003383 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.004773 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.002807 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005602 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.007187 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004822 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.002765 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005322 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006130 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002842 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005883 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | -0.003595 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004123 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.003783 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003373 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005447 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003452 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.005921 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003650 | | 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | -0.002810 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003076 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004391 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007657 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.002912 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.002720 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.004774 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003516 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.002753 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003603 | | 3 1 2 1 | 9 5 1 5 | 29 89 | (-) 15309 | -0.002855 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.002896 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.003582 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004676 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004667 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | -0.002962 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003389 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008107 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003860 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004153 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003663 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004264 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003508 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004523 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003275 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005113 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003095 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.002894 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.003782 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003374 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003389 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005603 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.007187 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004822 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.003581 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004668 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005447 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.003452 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005922 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003650 | | 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | -0.002810 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003076 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004392 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004676 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.002766 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006130 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003663 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004264 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003508 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004523 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003275 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005114 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002842 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004123 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008108 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003860 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004153 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005323 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007657 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | 0.002962 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.004774 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003516 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003095 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005884 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.002913 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.002720 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | -0.003596 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.002753 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003603 | | 2 3 3 3 | 9 2 1 2 | 49 137 | (-) 18209 | -0.002855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.002720 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 : -459.9570175710708213 Iter. 1: Coupled cluster CCSD energy : -459.9704952388833590 Iter. 2: Coupled cluster CCSD energy : -459.9743917150461812 Iter. 3: Coupled cluster CCSD energy : -459.9743028014579522 Iter. 4: Coupled cluster CCSD energy : -459.9742972458811892 Iter. 5: Coupled cluster CCSD energy : -459.9742988064524525 Iter. 6: Coupled cluster CCSD energy : -459.9742987525718263 Iter. 7: Coupled cluster CCSD energy : -459.9742989920732157 Iter. 8: Coupled cluster CCSD energy : -459.9742989756903171 Iter. 9: Coupled cluster CCSD energy : -459.9742989737856647 CCSD energy converged to within 0.10D-07 is -459.974298973786 Final 2-norm of the CC vector function: 2.59456039D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7091848234 Total RSTAR energy: -459.9570175711 Total CCSD energy: -459.9742989738 +--------------------------------------------+ ! 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 0.5763453220 15.6831539951 2 0.6126554786 16.6712036173 3 0.6546138931 17.8129501532 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.397953651767239 @@ 1 2 -459.361643495158887 @@ 1 3 -459.319685080727197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3905 % Double Excitation Contribution : 5.6095 % ||T1||/||T2|| : 4.1020 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 | | 0.960405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.074945 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061297 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058907 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061297 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9282 % Double Excitation Contribution : 3.0718 % ||T1||/||T2|| : 5.6173 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 | | 0.692208 | | 3 3 | 1 2 | 136 | | -0.692208 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052488 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3821 % Double Excitation Contribution : 4.6179 % ||T1||/||T2|| : 4.5448 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 | | -0.709184 | | 2 2 | 1 2 | 116 | | 0.400431 | | 2 2 | 2 2 | 117 | | 0.231092 | | 3 3 | 1 2 | 136 | | 0.400431 | | 3 3 | 2 2 | 137 | | 0.231092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195328 Printed all double excitations greater than 0.042979 -------------------------- 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 0.5553228166 15.1111025239 2 0.5768966039 15.6981551386 3 0.5927787694 16.1303308454 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.418976157156294 @@ 1 2 -459.397402369869894 @@ 1 3 -459.381520204393155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0541 % Double Excitation Contribution (+/-): 0.2298 % / 0.7160 % ||T1||/||T2|| : 10.2334 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 | | 0.683299 | | 2 2 | 1 2 | 116 | | -0.459807 | | 3 3 | 1 2 | 136 | | -0.459807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.022150 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021000 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.021282 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021000 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.021282 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.019849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7624 % Double Excitation Contribution (+/-): 0.2538 % / 0.9838 % ||T1||/||T2|| : 8.9333 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 | | 0.672350 | | 2 2 | 1 2 | 116 | | 0.430390 | | 2 2 | 2 2 | 117 | | 0.242529 | | 3 3 | 1 2 | 136 | | 0.430390 | | 3 3 | 2 2 | 137 | | 0.242529 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.022468 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023546 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2324 % Double Excitation Contribution (+/-): 0.1688 % / 0.5988 % ||T1||/||T2|| : 11.3698 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 | | -0.370752 | | 1 1 | 3 5 | 87 | | -0.272491 | | 2 2 | 1 2 | 116 | | 0.294859 | | 2 2 | 2 2 | 117 | | -0.532921 | | 3 3 | 1 2 | 136 | | 0.294859 | | 3 3 | 2 2 | 137 | | -0.532921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.004085 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.004942 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.004241 | | 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | -0.004298 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.003546 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.008251 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005009 | | 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.003833 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004126 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.005653 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.011684 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004125 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.007057 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | 0.003814 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | -0.007785 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.003821 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010831 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.009489 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005866 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.005946 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003796 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.005165 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | 0.003983 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.007406 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004386 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.005389 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004425 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | 0.003911 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | -0.003888 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | 0.004921 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.005864 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.004812 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.004048 | | 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.003833 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004126 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.005653 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.011684 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004125 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.007057 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | -0.003814 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | -0.007785 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.003821 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010831 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.009489 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005866 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.005946 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003796 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.005165 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | 0.003983 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.007406 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004386 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.005389 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004425 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | 0.003911 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | -0.003888 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | 0.004921 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.005864 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.004812 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.004048 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.009776 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | 0.004446 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.014269 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005569 | | 3 2 3 2 | 4 1 2 2 | 139 116 | (-) 9707 | 0.003589 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005569 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.006656 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003535 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.006656 | | 3 2 3 2 | 1 4 2 2 | 136 119 | (-) 9299 | -0.003589 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003535 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.009776 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | 0.004446 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.004772 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004390 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004563 | | 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | -0.004445 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | 0.004930 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.008474 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003628 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | -0.012151 | | 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | 0.005440 | | 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | -0.006340 | | 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | 0.003895 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005347 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.009557 | | 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | 0.008316 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004052 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.003882 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.003948 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007165 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | -0.004930 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.003814 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.012151 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.006340 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.008316 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007165 | | 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | -0.004881 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.006648 | | 1 1 2 2 | 5 4 2 2 | 76 75 | (-) 13510 | -0.003926 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.004881 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006648 | | 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | 0.004346 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | 0.008109 | | 4 1 3 2 | 1 5 2 2 | 97 76 | (-) 15317 | -0.003926 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008109 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.004772 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004390 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004563 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | -0.004930 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.003814 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.012151 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.006340 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.008316 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007165 | | 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | -0.004445 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | -0.004930 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.008474 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003628 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | 0.012151 | | 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | 0.005440 | | 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | 0.006340 | | 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.003895 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005347 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.009557 | | 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | -0.008316 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004052 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.003882 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.003948 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007165 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.004881 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006648 | | 1 4 3 2 | 5 1 2 2 | 84 55 | (-) 19176 | 0.003926 | | 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | 0.004881 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.006648 | | 1 1 3 3 | 5 4 2 2 | 84 83 | (-) 19204 | 0.003926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.003505 ******************************************************************************* -------------------------- 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 0.3919581551 10.6657239513 2 0.4908332039 13.3562508931 3 0.5934163470 16.1476802157 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.582340818735361 @@ 2 2 -459.483465769932309 @@ 2 3 -459.380882626746825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4518 % Double Excitation Contribution : 3.5482 % ||T1||/||T2|| : 5.2137 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 | | 0.973041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.083361 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.059520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6645 % Double Excitation Contribution : 3.3355 % ||T1||/||T2|| : 5.3834 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 | | 0.921817 | | 1 2 | 3 2 | 74 | | 0.258465 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.046402 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.055924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9930 % Double Excitation Contribution : 4.0070 % ||T1||/||T2|| : 4.8945 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 | | -0.283824 | | 1 2 | 3 2 | 74 | | 0.922496 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.076316 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.045987 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195952 Printed all double excitations greater than 0.040035 ******************************************************************************* -------------------------- 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 0.3815981050 10.3838126495 2 0.4482277071 12.1968963513 3 0.5775434416 15.7157564871 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.592700868764439 @@ 2 2 -459.526071266691474 @@ 2 3 -459.396755532193879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9833 % Double Excitation Contribution (+/-): 0.2203 % / 0.7963 % ||T1||/||T2|| : 9.8672 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 | | 0.978926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.035086 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022218 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.030351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2695 % Double Excitation Contribution (+/-): 0.1225 % / 0.6080 % ||T1||/||T2|| : 11.6577 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 | | 0.890770 | | 1 2 | 3 2 | 74 | | 0.365613 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9669 % Double Excitation Contribution (+/-): 0.1916 % / 0.8414 % ||T1||/||T2|| : 9.7877 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 | | -0.389970 | | 1 2 | 3 2 | 74 | | 0.897201 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.024868 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023512 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 ******************************************************************************* -------------------------- 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 0.3919581551 10.6657239513 2 0.4908332039 13.3562508931 3 0.5934163470 16.1476802157 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.582340818735361 @@ 3 2 -459.483465769932309 @@ 3 3 -459.380882626746882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4518 % Double Excitation Contribution : 3.5482 % ||T1||/||T2|| : 5.2137 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 | | 0.973041 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.059520 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.083361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6645 % Double Excitation Contribution : 3.3355 % ||T1||/||T2|| : 5.3834 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 | | 0.921817 | | 1 3 | 3 2 | 82 | | 0.258465 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.055924 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.046402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9930 % Double Excitation Contribution : 4.0070 % ||T1||/||T2|| : 4.8945 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 | | -0.283824 | | 1 3 | 3 2 | 82 | | 0.922496 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040587 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.045987 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.076316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195952 Printed all double excitations greater than 0.040035 ******************************************************************************* -------------------------- 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 0.3815981050 10.3838126495 2 0.4482277071 12.1968963513 3 0.5775434416 15.7157564871 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.592700868764439 @@ 3 2 -459.526071266691474 @@ 3 3 -459.396755532193879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9833 % Double Excitation Contribution (+/-): 0.2203 % / 0.7963 % ||T1||/||T2|| : 9.8672 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 | | 0.978926 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.030351 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.035086 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2695 % Double Excitation Contribution (+/-): 0.1225 % / 0.6080 % ||T1||/||T2|| : 11.6577 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 | | 0.890770 | | 1 3 | 3 2 | 82 | | 0.365613 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9669 % Double Excitation Contribution (+/-): 0.1916 % / 0.8414 % ||T1||/||T2|| : 9.7877 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 | | -0.389970 | | 1 3 | 3 2 | 82 | | 0.897201 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022931 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023512 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.024868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 ******************************************************************************* -------------------------- 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 0.6126553917 16.6712012531 2 0.6151181154 16.7382153729 3 0.6654657468 18.1082441153 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.361643582039164 @@ 4 2 -459.359180858377897 @@ 4 3 -459.308833226965930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2749 % Double Excitation Contribution : 3.7251 % ||T1||/||T2|| : 5.0838 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 | | 0.689871 | | 3 2 | 1 2 | 31 | | 0.689871 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057310 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047312 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057310 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.038601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4605 % Double Excitation Contribution : 3.5395 % ||T1||/||T2|| : 5.2204 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 | | -0.686523 | | 3 2 | 1 2 | 31 | | 0.686523 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044342 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044342 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044342 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196429 Printed all double excitations greater than 0.037627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5681 % Double Excitation Contribution : 3.4319 % ||T1||/||T2|| : 5.3046 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 | | 0.687575 | | 3 2 | 2 2 | 32 | | -0.687575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009614 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009614 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009588 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009588 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.013698 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008958 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033185 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014352 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009492 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033185 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009492 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015460 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.013700 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.027288 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.008185 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | -0.007693 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019051 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.027288 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019051 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033185 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.027288 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009492 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019051 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.013698 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015460 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008958 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.013700 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033185 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.027288 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014352 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008185 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | 0.007693 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009492 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019051 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007894 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014475 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015500 | | 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.007894 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007894 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.014475 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014475 | | 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.007894 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.014475 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.015500 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.015500 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015500 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022193 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022193 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.013788 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007515 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007615 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017949 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012597 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008534 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011824 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007515 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.020811 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011986 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008038 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.016986 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.010147 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.020811 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010667 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011986 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021906 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010366 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007535 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017949 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.007982 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022193 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007515 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.020811 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011986 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008038 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.011226 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.022305 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.016924 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017949 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010369 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.010204 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.010068 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.012114 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017949 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008038 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.016986 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.011226 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022193 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.013788 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007515 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008038 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.010147 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.020811 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010667 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011986 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007615 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017949 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.010204 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.010068 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.012114 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017949 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011824 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.022305 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.016924 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017949 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010369 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021906 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010366 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007535 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012597 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008534 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017949 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.007982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.007410 ******************************************************************************* -------------------------- 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 0.5949792259 16.1902083121 2 0.6163584483 16.7719665473 3 0.6356874196 17.2979346125 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.379319747916441 @@ 4 2 -459.357940525500624 @@ 4 3 -459.338611554172360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1446 % Double Excitation Contribution (+/-): 0.1471 % / 0.7083 % ||T1||/||T2|| : 10.7658 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 | | 0.690545 | | 3 2 | 1 2 | 31 | | 0.690545 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020438 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9274 % Double Excitation Contribution (+/-): 0.1588 % / 0.9138 % ||T1||/||T2|| : 9.6035 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 | | -0.697663 | | 3 2 | 1 2 | 31 | | 0.697663 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027067 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2958 % Double Excitation Contribution (+/-): 0.1082 % / 0.5960 % ||T1||/||T2|| : 11.8743 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 | | 0.688887 | | 3 2 | 2 2 | 32 | | 0.688888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004907 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004907 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005498 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.003437 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005498 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.003437 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006699 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007000 | | 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.003709 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004256 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016532 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004689 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004965 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004830 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004936 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004283 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.012588 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008868 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004256 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016532 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004283 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.012588 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004689 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008868 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006699 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004965 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007000 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004830 | | 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.003709 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004936 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005193 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003436 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004687 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003436 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003536 | | 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004013 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.007710 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.003655 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003536 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004720 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004013 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006102 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.007710 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003683 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.007748 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003942 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003507 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004687 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003683 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005603 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.007748 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004295 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003396 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003942 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003501 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005193 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003507 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006018 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011495 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006979 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003788 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005645 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003782 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009068 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006085 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004322 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004499 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004553 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003586 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.004826 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005426 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004179 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.010752 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005429 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003363 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006141 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008487 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005341 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003875 | | 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003523 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004249 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004181 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.003604 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.006984 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005470 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012232 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005287 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005729 | | 2 1 3 1 | 7 14 2 4 | 57 77 | (-) 14617 | -0.003372 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003616 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005084 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003412 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005118 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003380 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.006113 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004499 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004553 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005470 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006018 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011495 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006979 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003788 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004181 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.006984 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003586 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.004826 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005426 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004179 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.010752 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005429 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003363 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006141 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.003604 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003782 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009068 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003616 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005084 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003412 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005118 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003380 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.006113 | | 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003523 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004322 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012232 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005287 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005729 | | 3 3 2 3 | 7 1 2 1 | 37 126 | (-) 17537 | -0.003372 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005645 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008487 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005341 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003875 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006085 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003357 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 : -459.9742989737856647 Iter. 1: Coupled cluster CC3 energy : -459.9818442859881884 Iter. 2: Coupled cluster CC3 energy : -459.9822053409885143 Iter. 3: Coupled cluster CC3 energy : -459.9822968600504964 Iter. 4: Coupled cluster CC3 energy : -459.9822986064623365 Iter. 5: Coupled cluster CC3 energy : -459.9822973630932097 Iter. 6: Coupled cluster CC3 energy : -459.9822975683827622 Iter. 7: Coupled cluster CC3 energy : -459.9822975977311330 Iter. 8: Coupled cluster CC3 energy : -459.9822975917430199 CC3 energy converged to within 0.10D-07 is -459.982297591743 Final 2-norm of the CC vector function: 3.19262588D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7091848234 Total RSTAR energy: -459.9742989738 Total CC3 energy: -459.9822975917 +--------------------------------------------+ ! 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= 0.654614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5735732381 15.6077217556 2 0.6107508245 16.6193753432 3 0.6526453566 17.7593835526 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.408724353604100 @@ 1 2 -459.371546767199050 @@ 1 3 -459.329652235093192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9841 % Double Excitation Contribution : 7.0159 % ||T1||/||T2|| : 3.6405 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 | | 0.953132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.084222 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072110 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.067200 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072110 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.067200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4395 % Double Excitation Contribution : 3.5605 % ||T1||/||T2|| : 5.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.690730 | | 3 3 | 1 2 | 136 | | -0.690730 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056906 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5436 % Double Excitation Contribution : 5.4564 % ||T1||/||T2|| : 4.1626 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 | | -0.695119 | | 2 2 | 1 2 | 116 | | 0.413728 | | 2 2 | 2 2 | 117 | | 0.222484 | | 3 3 | 1 2 | 136 | | 0.413728 | | 3 3 | 2 2 | 137 | | 0.222484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.051110 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.049518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046718 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= 0.652645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573574 15.607737 2 0.610752 16.619412 3 0.652647 17.759417 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 -459.329650996654266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9841 % Double Excitation Contribution : 7.0159 % ||T1||/||T2|| : 3.6405 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 | | 0.953132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.084222 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072110 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.067200 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072110 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.067200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4395 % Double Excitation Contribution : 3.5605 % ||T1||/||T2|| : 5.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.690730 | | 3 3 | 1 2 | 136 | | -0.690730 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056906 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5436 % Double Excitation Contribution : 5.4564 % ||T1||/||T2|| : 4.1626 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 | | -0.695119 | | 2 2 | 1 2 | 116 | | 0.413728 | | 2 2 | 2 2 | 117 | | 0.222484 | | 3 3 | 1 2 | 136 | | 0.413728 | | 3 3 | 2 2 | 137 | | 0.222484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.051110 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.049518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046718 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= 0.610752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573621 15.609014 2 0.610803 16.620803 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.371494306055013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0091 % Double Excitation Contribution : 6.9909 % ||T1||/||T2|| : 3.6475 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 | | 0.953263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.084067 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.071892 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.067062 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.071892 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.067062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192882 Printed all double excitations greater than 0.052881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4464 % Double Excitation Contribution : 3.5536 % ||T1||/||T2|| : 5.2096 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 | | 0.690756 | | 3 3 | 1 2 | 136 | | -0.690756 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056835 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037702 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573661 15.610115 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.408636418203969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0291 % Double Excitation Contribution : 6.9709 % ||T1||/||T2|| : 3.6531 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 | | 0.953369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.083937 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.071715 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.066952 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.071715 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.066952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192903 Printed all double excitations greater than 0.052805 -------------------------- 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= 0.592779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5541782079 15.0799561363 2 0.5754048117 15.6575614083 3 0.5923184851 16.1178058736 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.428119383829539 @@ 1 2 -459.406892780010139 @@ 1 3 -459.389979106610951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8068 % Double Excitation Contribution (+/-): 0.2859 % / 0.9072 % ||T1||/||T2|| : 9.0999 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 | | 0.706608 | | 2 2 | 1 2 | 116 | | -0.443025 | | 3 3 | 1 2 | 136 | | -0.443025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025835 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025629 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024974 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025629 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5189 % Double Excitation Contribution (+/-): 0.3108 % / 1.1703 % ||T1||/||T2|| : 8.1558 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 | | 0.644867 | | 2 2 | 1 2 | 116 | | 0.458831 | | 2 2 | 2 2 | 117 | | 0.228120 | | 3 3 | 1 2 | 136 | | 0.458831 | | 3 3 | 2 2 | 137 | | 0.228120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.024554 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026560 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.1887 % / 0.6804 % ||T1||/||T2|| : 10.6795 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 | | -0.382947 | | 1 1 | 3 5 | 87 | | -0.276088 | | 2 2 | 1 2 | 116 | | 0.287134 | | 2 2 | 2 2 | 117 | | -0.532276 | | 3 3 | 1 2 | 136 | | 0.287134 | | 3 3 | 2 2 | 137 | | -0.532276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.004241 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.005410 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.004609 | | 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | -0.004770 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.009226 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005334 | | 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.003912 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004184 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006194 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.012800 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004473 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.007668 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | 0.004047 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | -0.008350 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.004252 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.012393 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.010727 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.006347 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.006313 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003870 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.005614 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | 0.004416 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.008114 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004687 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.005694 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004628 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | 0.003944 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | -0.004103 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | 0.005175 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.006224 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005146 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.004192 | | 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.003912 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004184 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006194 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.012800 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004473 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.007668 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | -0.004047 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | -0.008350 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.004252 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.012393 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.010727 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.006347 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.006313 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003870 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.005614 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | 0.004416 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.008114 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004687 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.005694 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004628 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | 0.003944 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | -0.004103 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | 0.005175 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.006224 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005146 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.004192 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010530 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | 0.004479 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.015753 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006187 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006187 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.007054 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.007054 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010530 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | 0.004479 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.004873 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004552 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004748 | | 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | -0.004632 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | 0.005083 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009106 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003984 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | -0.012874 | | 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | 0.005966 | | 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | -0.006584 | | 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | 0.004187 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005757 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.010606 | | 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | 0.008850 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004363 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004125 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004085 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007267 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | -0.005083 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004047 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.012874 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.006584 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.008850 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007267 | | 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | -0.005379 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.007756 | | 1 1 2 2 | 5 4 2 2 | 76 75 | (-) 13510 | -0.004389 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005379 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.007756 | | 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | 0.004889 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | 0.008283 | | 4 1 3 2 | 1 5 2 2 | 97 76 | (-) 15317 | -0.004389 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008283 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.004873 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004552 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004748 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | -0.005083 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004047 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.012874 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.006584 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.008850 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007267 | | 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | -0.004632 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | -0.005083 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009106 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003984 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | 0.012874 | | 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | 0.005966 | | 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | 0.006584 | | 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.004187 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005757 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.010606 | | 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | -0.008850 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004363 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004125 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004085 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007267 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005379 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.007756 | | 1 4 3 2 | 5 1 2 2 | 84 55 | (-) 19176 | 0.004389 | | 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | 0.005379 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.007756 | | 1 1 3 3 | 5 4 2 2 | 84 83 | (-) 19204 | 0.004389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.003729 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= 0.592318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554178 15.079949 2 0.575404 15.657552 3 0.592319 16.117808 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 -459.389979029833114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8068 % Double Excitation Contribution (+/-): 0.2859 % / 0.9073 % ||T1||/||T2|| : 9.0998 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 | | 0.706619 | | 2 2 | 1 2 | 116 | | -0.443017 | | 3 3 | 1 2 | 136 | | -0.443017 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025835 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025629 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024975 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025629 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5189 % Double Excitation Contribution (+/-): 0.3108 % / 1.1703 % ||T1||/||T2|| : 8.1559 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 | | 0.644855 | | 2 2 | 1 2 | 116 | | 0.458840 | | 2 2 | 2 2 | 117 | | 0.228119 | | 3 3 | 1 2 | 136 | | 0.458840 | | 3 3 | 2 2 | 137 | | 0.228119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.024554 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026559 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.1887 % / 0.6804 % ||T1||/||T2|| : 10.6795 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 | | -0.382947 | | 1 1 | 3 5 | 87 | | -0.276088 | | 2 2 | 1 2 | 116 | | 0.287132 | | 2 2 | 2 2 | 117 | | -0.532277 | | 3 3 | 1 2 | 136 | | 0.287132 | | 3 3 | 2 2 | 137 | | -0.532277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.004241 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.005410 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.004609 | | 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | -0.004770 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.009226 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005334 | | 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.003912 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004184 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006194 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.012800 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004473 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.007668 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | 0.004047 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | -0.008350 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.004252 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.012393 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.010727 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.006347 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.006313 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003870 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.005614 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | 0.004416 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.008114 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004687 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.005694 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004628 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | 0.003944 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | -0.004103 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | 0.005175 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.006224 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005146 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.004192 | | 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.003912 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004184 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006194 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.012800 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004473 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.007668 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | -0.004047 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | -0.008350 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.004252 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.012393 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.010727 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.006347 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.006313 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003870 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.005614 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | 0.004416 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.008114 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004687 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.005694 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004628 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | 0.003944 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | -0.004103 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | 0.005175 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.006224 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005146 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.004192 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010530 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | 0.004479 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.015753 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006187 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006187 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.007054 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.007054 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010530 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | 0.004479 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.004873 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004552 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004748 | | 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | -0.004632 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | 0.005083 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009106 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003984 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | -0.012874 | | 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | 0.005966 | | 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | -0.006584 | | 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | 0.004187 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005756 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.010606 | | 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | 0.008850 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004363 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004125 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004085 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007267 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | -0.005083 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004047 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.012874 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.006584 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.008850 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007267 | | 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | -0.005379 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.007756 | | 1 1 2 2 | 5 4 2 2 | 76 75 | (-) 13510 | -0.004389 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005379 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.007756 | | 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | 0.004889 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | 0.008283 | | 4 1 3 2 | 1 5 2 2 | 97 76 | (-) 15317 | -0.004389 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008283 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.004873 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004552 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004748 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | -0.005083 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004047 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.012874 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.006584 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.008850 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007267 | | 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | -0.004632 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | -0.005083 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009106 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003984 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | 0.012874 | | 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | 0.005966 | | 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | 0.006584 | | 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.004187 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005756 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.010606 | | 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | -0.008850 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004363 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004125 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004085 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007267 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005379 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.007756 | | 1 4 3 2 | 5 1 2 2 | 84 55 | (-) 19176 | 0.004389 | | 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | 0.005379 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.007756 | | 1 1 3 3 | 5 4 2 2 | 84 83 | (-) 19204 | 0.004389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.003729 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= 0.575404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554168 15.079691 2 0.575392 15.657218 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.406905416146742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8060 % Double Excitation Contribution (+/-): 0.2860 % / 0.9080 % ||T1||/||T2|| : 9.0966 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 | | 0.707042 | | 2 2 | 1 2 | 116 | | -0.442729 | | 3 3 | 1 2 | 136 | | -0.442729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025851 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025647 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024989 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025647 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5198 % Double Excitation Contribution (+/-): 0.3107 % / 1.1695 % ||T1||/||T2|| : 8.1582 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 | | 0.644397 | | 2 2 | 1 2 | 116 | | 0.459116 | | 2 2 | 2 2 | 117 | | 0.228189 | | 3 3 | 1 2 | 136 | | 0.459116 | | 3 3 | 2 2 | 137 | | 0.228189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.024537 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026542 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024333 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554201 15.080582 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.428096368036961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8086 % Double Excitation Contribution (+/-): 0.2853 % / 0.9062 % ||T1||/||T2|| : 9.1067 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 | | 0.707093 | | 2 2 | 1 2 | 116 | | -0.442707 | | 3 3 | 1 2 | 136 | | -0.442707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025817 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025594 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024957 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025594 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021831 ******************************************************************************* -------------------------- 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= 0.593416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3899522531 10.6111405830 2 0.4894258571 13.3179550400 3 0.5913640190 16.0918335295 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.592345338630707 @@ 2 2 -459.492871734636594 @@ 2 3 -459.390933572724123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7786 % Double Excitation Contribution : 4.2214 % ||T1||/||T2|| : 4.7633 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 | | 0.969611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.093273 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2647 % Double Excitation Contribution : 3.7353 % ||T1||/||T2|| : 5.0766 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 | | 0.921085 | | 1 2 | 3 2 | 74 | | 0.255415 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.051462 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061296 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.041642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3404 % Double Excitation Contribution : 4.6596 % ||T1||/||T2|| : 4.5234 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 | | -0.279925 | | 1 2 | 3 2 | 74 | | 0.920087 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.083500 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.052012 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043172 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= 0.591364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389953 10.611163 2 0.489428 13.318005 3 0.591365 16.091869 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 -459.390932261281137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7786 % Double Excitation Contribution : 4.2214 % ||T1||/||T2|| : 4.7633 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 | | 0.969611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.093273 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2647 % Double Excitation Contribution : 3.7353 % ||T1||/||T2|| : 5.0766 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 | | 0.921086 | | 1 2 | 3 2 | 74 | | 0.255413 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.051462 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061296 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.041642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3404 % Double Excitation Contribution : 4.6596 % ||T1||/||T2|| : 4.5234 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 | | -0.279922 | | 1 2 | 3 2 | 74 | | 0.920088 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.083500 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.052012 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043172 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= 0.489428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390047 10.613732 2 0.489537 13.320982 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= 0.489537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390047 10.613730 2 0.489537 13.320979 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 -459.492760602277713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8059 % Double Excitation Contribution : 4.1941 % ||T1||/||T2|| : 4.7794 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 | | 0.969752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.092834 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2775 % Double Excitation Contribution : 3.7225 % ||T1||/||T2|| : 5.0857 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 | | 0.921167 | | 1 2 | 3 2 | 74 | | 0.255398 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.051281 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061105 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.041440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038587 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390137 10.616155 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.592161065198525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8299 % Double Excitation Contribution : 4.1701 % ||T1||/||T2|| : 4.7937 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 | | 0.969873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.092448 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040842 ******************************************************************************* -------------------------- 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= 0.577543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800110167 10.3406257805 2 0.4476818749 12.1820435017 3 0.5760507664 15.6751387276 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.602286575003177 @@ 2 2 -459.534615716846133 @@ 2 3 -459.406246825392770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2733 % / 0.9483 % ||T1||/||T2|| : 8.9924 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 | | 0.977993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039398 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026404 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1829 % Double Excitation Contribution (+/-): 0.1383 % / 0.6788 % ||T1||/||T2|| : 11.0175 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 | | 0.892037 | | 1 2 | 3 2 | 74 | | 0.362509 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025346 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.2327 % / 0.9874 % ||T1||/||T2|| : 8.9977 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 | | -0.387532 | | 1 2 | 3 2 | 74 | | 0.897335 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.027275 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.026554 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022652 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 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= 0.576051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380010 10.340602 2 0.447682 12.182056 3 0.576050 15.675128 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 -459.406247226813775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2733 % / 0.9483 % ||T1||/||T2|| : 8.9924 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 | | 0.977993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039398 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026404 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1829 % Double Excitation Contribution (+/-): 0.1383 % / 0.6788 % ||T1||/||T2|| : 11.0175 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 | | 0.892038 | | 1 2 | 3 2 | 74 | | 0.362508 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025346 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.2327 % / 0.9874 % ||T1||/||T2|| : 8.9977 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 | | -0.387529 | | 1 2 | 3 2 | 74 | | 0.897336 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.027275 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.026554 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022652 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 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= 0.447682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380112 10.343376 2 0.447789 12.184963 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= 0.447789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380112 10.343377 2 0.447789 12.184962 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 -459.534508469775119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.2706 % / 0.9407 % ||T1||/||T2|| : 9.0307 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 | | 0.978044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039161 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026162 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1860 % Double Excitation Contribution (+/-): 0.1376 % / 0.6764 % ||T1||/||T2|| : 11.0383 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 | | 0.892072 | | 1 2 | 3 2 | 74 | | 0.362497 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025257 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018045 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380165 10.344824 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.602132284018580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7934 % Double Excitation Contribution (+/-): 0.2693 % / 0.9373 % ||T1||/||T2|| : 9.0484 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 | | 0.978068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039057 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026061 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 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= 0.593416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3899522531 10.6111405830 2 0.4894258571 13.3179550400 3 0.5913640190 16.0918335295 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.592345338630651 @@ 3 2 -459.492871734636594 @@ 3 3 -459.390933572724180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7786 % Double Excitation Contribution : 4.2214 % ||T1||/||T2|| : 4.7633 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 | | 0.969611 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069491 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.093273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2647 % Double Excitation Contribution : 3.7353 % ||T1||/||T2|| : 5.0766 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 | | 0.921085 | | 1 3 | 3 2 | 82 | | 0.255415 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.041642 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061296 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.051462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3404 % Double Excitation Contribution : 4.6596 % ||T1||/||T2|| : 4.5234 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 | | -0.279925 | | 1 3 | 3 2 | 82 | | 0.920087 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045394 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.052012 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.083500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043172 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= 0.591364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389953 10.611163 2 0.489428 13.318005 3 0.591365 16.091869 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 -459.390932261281137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7786 % Double Excitation Contribution : 4.2214 % ||T1||/||T2|| : 4.7633 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 | | 0.969611 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069491 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.093273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2647 % Double Excitation Contribution : 3.7353 % ||T1||/||T2|| : 5.0766 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 | | 0.921086 | | 1 3 | 3 2 | 82 | | 0.255413 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.041642 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061296 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.051462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3404 % Double Excitation Contribution : 4.6596 % ||T1||/||T2|| : 4.5234 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 | | -0.279922 | | 1 3 | 3 2 | 82 | | 0.920088 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045394 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.052012 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.083500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043172 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= 0.489428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390047 10.613732 2 0.489537 13.320982 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= 0.489537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390047 10.613730 2 0.489537 13.320979 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 -459.492760602277713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8059 % Double Excitation Contribution : 4.1941 % ||T1||/||T2|| : 4.7794 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 | | 0.969752 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069043 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.092834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2775 % Double Excitation Contribution : 3.7225 % ||T1||/||T2|| : 5.0857 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 | | 0.921167 | | 1 3 | 3 2 | 82 | | 0.255398 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.041440 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061105 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.051281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038587 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390137 10.616155 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.592161065198525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8299 % Double Excitation Contribution : 4.1701 % ||T1||/||T2|| : 4.7937 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 | | 0.969873 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068646 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.092448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040842 ******************************************************************************* -------------------------- 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= 0.577543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800110167 10.3406257805 2 0.4476818749 12.1820435017 3 0.5760507664 15.6751387276 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.602286575003177 @@ 3 2 -459.534615716846133 @@ 3 3 -459.406246825392770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2733 % / 0.9483 % ||T1||/||T2|| : 8.9924 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 | | 0.977993 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035350 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039398 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1829 % Double Excitation Contribution (+/-): 0.1383 % / 0.6788 % ||T1||/||T2|| : 11.0175 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 | | 0.892037 | | 1 3 | 3 2 | 82 | | 0.362509 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018781 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.2327 % / 0.9874 % ||T1||/||T2|| : 8.9977 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 | | -0.387532 | | 1 3 | 3 2 | 82 | | 0.897335 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022652 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025603 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.026554 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.027275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 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= 0.576051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380010 10.340602 2 0.447682 12.182056 3 0.576050 15.675128 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 -459.406247226813775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2733 % / 0.9483 % ||T1||/||T2|| : 8.9924 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 | | 0.977993 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035350 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039398 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1829 % Double Excitation Contribution (+/-): 0.1383 % / 0.6788 % ||T1||/||T2|| : 11.0175 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 | | 0.892038 | | 1 3 | 3 2 | 82 | | 0.362508 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018781 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.2327 % / 0.9874 % ||T1||/||T2|| : 8.9977 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 | | -0.387529 | | 1 3 | 3 2 | 82 | | 0.897336 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022652 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025603 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.026554 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.027275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 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= 0.447682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380112 10.343376 2 0.447789 12.184963 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= 0.447789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380112 10.343377 2 0.447789 12.184962 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 -459.534508469775119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.2706 % / 0.9407 % ||T1||/||T2|| : 9.0307 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 | | 0.978044 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035075 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039161 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1860 % Double Excitation Contribution (+/-): 0.1376 % / 0.6764 % ||T1||/||T2|| : 11.0383 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 | | 0.892072 | | 1 3 | 3 2 | 82 | | 0.362497 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018694 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018045 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380165 10.344824 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.602132284018580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7934 % Double Excitation Contribution (+/-): 0.2693 % / 0.9373 % ||T1||/||T2|| : 9.0484 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 | | 0.978068 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034959 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039057 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 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= 0.665466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107384602 16.6190388935 2 0.6133810695 16.6909479506 3 0.6648842821 18.0924216558 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.371559131499225 @@ 4 2 -459.368916522194411 @@ 4 3 -459.317413309628364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6690 % Double Excitation Contribution : 4.3310 % ||T1||/||T2|| : 4.6999 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 | | 0.687966 | | 3 2 | 1 2 | 31 | | 0.687966 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060939 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052453 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060939 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8923 % Double Excitation Contribution : 4.1077 % ||T1||/||T2|| : 4.8316 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 | | -0.685022 | | 3 2 | 1 2 | 31 | | 0.685022 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049589 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049589 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049589 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2488 % Double Excitation Contribution : 3.7512 % ||T1||/||T2|| : 5.0654 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 | | 0.686947 | | 3 2 | 2 2 | 32 | | -0.686947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009679 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009679 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009825 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009825 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.014647 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009531 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.034810 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.015012 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009690 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034810 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009690 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016974 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.014906 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029103 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.008662 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | -0.007975 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019351 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029103 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019351 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034810 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029103 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009690 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019351 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.014647 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016974 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009531 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.014906 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.034810 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029103 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.015012 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008662 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | 0.007975 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009690 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019351 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.008574 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015604 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016089 | | 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.008574 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.008574 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015604 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015604 | | 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.008574 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015604 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.016089 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.016089 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016089 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.023363 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.023363 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.014561 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007907 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018073 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013306 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008640 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012120 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022332 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012147 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008725 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017741 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.010976 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022332 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.011193 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012147 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.023214 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010632 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018073 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008111 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.023363 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022332 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012147 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008725 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.012117 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023885 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017815 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018073 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010522 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.010928 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.010694 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.012821 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018073 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008725 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017741 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.012117 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.023363 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.014561 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008725 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.010976 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022332 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.011193 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012147 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007907 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018073 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.010928 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.010694 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.012821 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018073 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012120 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023885 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017815 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018073 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010522 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.023214 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010632 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013306 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008640 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018073 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.007747 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= 0.664884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610739 16.619053 2 0.613381 16.690959 3 0.664885 18.092435 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 -459.317412836615915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6690 % Double Excitation Contribution : 4.3310 % ||T1||/||T2|| : 4.6999 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 | | 0.687966 | | 3 2 | 1 2 | 31 | | 0.687966 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060939 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052453 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060939 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8923 % Double Excitation Contribution : 4.1077 % ||T1||/||T2|| : 4.8316 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 | | -0.685022 | | 3 2 | 1 2 | 31 | | 0.685022 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049589 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049589 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049589 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2488 % Double Excitation Contribution : 3.7512 % ||T1||/||T2|| : 5.0654 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 | | 0.686947 | | 3 2 | 2 2 | 32 | | -0.686947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009679 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009679 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009825 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009825 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.014647 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009531 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.034810 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.015012 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009690 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034810 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009690 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016974 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.014906 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029103 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.008662 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | -0.007975 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019351 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029103 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019351 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034810 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029103 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009690 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019351 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.014647 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016974 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009531 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.014906 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.034810 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029103 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.015012 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008662 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | 0.007975 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009690 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019351 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.008574 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015604 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016089 | | 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.008574 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.008574 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015604 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015604 | | 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.008574 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015604 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.016089 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.016089 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016089 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.023363 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.023363 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.014561 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007907 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018073 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013306 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008640 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012120 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022332 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012147 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008725 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017741 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.010976 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022332 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.011193 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012147 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.023214 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010632 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018073 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008111 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.023363 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022332 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012147 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008725 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.012117 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023885 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017815 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018073 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010522 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.010928 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.010694 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.012821 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018073 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008725 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017741 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.012117 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.023363 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.014561 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008725 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.010976 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022332 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.011193 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012147 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007907 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018073 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.010928 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.010694 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.012821 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018073 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012120 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023885 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017815 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018073 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010522 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.023214 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010632 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013306 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008640 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018073 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.007747 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= 0.613381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610798 16.620663 2 0.613432 16.692346 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.368865160842063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6807 % Double Excitation Contribution : 4.3193 % ||T1||/||T2|| : 4.7066 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 | | 0.688009 | | 3 2 | 1 2 | 31 | | 0.688009 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060859 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052350 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060859 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9015 % Double Excitation Contribution : 4.0985 % ||T1||/||T2|| : 4.8373 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 | | -0.685057 | | 3 2 | 1 2 | 31 | | 0.685057 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049506 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049506 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049506 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040490 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610800 16.620725 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 -459.371497185340786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6807 % Double Excitation Contribution : 4.3193 % ||T1||/||T2|| : 4.7066 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 | | 0.688009 | | 3 2 | 1 2 | 31 | | 0.688009 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060859 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052350 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060859 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041566 ******************************************************************************* -------------------------- 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= 0.635687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5936224427 16.1532883632 2 0.6148822278 16.7317965435 3 0.6356358740 17.2965319853 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.388675149069911 @@ 4 2 -459.367415363981365 @@ 4 3 -459.346661717733070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0054 % Double Excitation Contribution (+/-): 0.1701 % / 0.8246 % ||T1||/||T2|| : 9.9770 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 | | 0.691015 | | 3 2 | 1 2 | 31 | | 0.691015 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023034 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.1905 % / 1.0746 % ||T1||/||T2|| : 8.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.697362 | | 3 2 | 1 2 | 31 | | 0.697362 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029043 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2251 % Double Excitation Contribution (+/-): 0.1206 % / 0.6543 % ||T1||/||T2|| : 11.3156 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 | | 0.689898 | | 3 2 | 2 2 | 32 | | 0.689898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004984 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004984 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005614 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005614 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.007028 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007349 | | 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.003793 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004415 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017378 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004804 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.005489 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005237 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.005151 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004520 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013467 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.009012 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004415 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017378 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004520 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013467 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004804 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.009012 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.007028 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.005489 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007349 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005237 | | 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.003793 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.005151 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005281 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003525 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004801 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003525 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003910 | | 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004449 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008356 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004089 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003910 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.005394 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004449 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006700 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008356 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003827 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.008109 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.004005 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003572 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004801 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003827 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005932 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.008109 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004407 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003525 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.004005 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003607 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005281 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003572 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006324 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.012175 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007371 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003899 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005997 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003977 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009149 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006374 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004452 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004854 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004520 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003994 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005226 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005985 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004507 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.011580 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005679 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006236 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.009033 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005476 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003951 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004315 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003547 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004525 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004125 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007825 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005900 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013297 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005635 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005793 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003923 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005446 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003662 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005420 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003597 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.006465 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003547 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004854 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004520 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005900 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006324 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.012175 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007371 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003899 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004525 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007825 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003994 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005226 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005985 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004507 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.011580 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005679 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006236 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004125 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003977 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009149 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003923 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005446 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003662 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005420 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003597 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.006465 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004452 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013297 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005635 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005793 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005997 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.009033 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005476 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003951 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006374 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.003521 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= 0.635636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593622 16.153289 2 0.614882 16.731797 3 0.635636 17.296533 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 -459.346661698320588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0054 % Double Excitation Contribution (+/-): 0.1701 % / 0.8246 % ||T1||/||T2|| : 9.9770 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 | | 0.691016 | | 3 2 | 1 2 | 31 | | 0.691016 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023034 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.1905 % / 1.0746 % ||T1||/||T2|| : 8.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.697362 | | 3 2 | 1 2 | 31 | | 0.697362 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029043 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2251 % Double Excitation Contribution (+/-): 0.1206 % / 0.6543 % ||T1||/||T2|| : 11.3156 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 | | 0.689898 | | 3 2 | 2 2 | 32 | | 0.689898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004984 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004984 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005614 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005614 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.007028 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007349 | | 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.003793 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004415 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017378 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004804 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.005489 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005237 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.005151 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004520 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013467 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.009012 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004415 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017378 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004520 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013467 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004804 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.009012 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.007028 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.005489 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007349 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005237 | | 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.003793 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.005151 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005281 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003525 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004801 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003525 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003910 | | 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004449 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008356 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004089 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003910 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.005394 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004449 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006700 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008356 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003827 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.008109 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.004005 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003572 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004801 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003827 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005932 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.008109 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004407 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003525 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.004005 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003607 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005281 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003572 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006324 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.012175 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007371 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003899 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005997 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003977 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009149 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006374 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004452 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004854 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004520 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003994 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005226 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005985 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004507 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.011580 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005679 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006236 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.009033 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005476 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003951 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004315 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003547 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004525 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004125 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007825 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005900 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013297 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005635 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005793 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003923 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005446 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003662 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005420 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003597 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.006465 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003547 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004854 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004520 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005900 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006324 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.012175 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007371 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003899 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004525 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007825 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003994 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005226 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005985 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004507 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.011580 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005679 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006236 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004125 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003977 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009149 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003923 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005446 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003662 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005420 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003597 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.006465 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004452 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013297 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005635 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005793 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005997 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.009033 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005476 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003951 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006374 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.003521 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= 0.614882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593625 16.153346 2 0.614883 16.731829 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 -459.367414154419066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0054 % Double Excitation Contribution (+/-): 0.1701 % / 0.8246 % ||T1||/||T2|| : 9.9770 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 | | 0.691016 | | 3 2 | 1 2 | 31 | | 0.691016 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023034 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.1905 % / 1.0746 % ||T1||/||T2|| : 8.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.697362 | | 3 2 | 1 2 | 31 | | 0.697362 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029043 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593659 16.154279 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.388638739856788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0071 % Double Excitation Contribution (+/-): 0.1697 % / 0.8231 % ||T1||/||T2|| : 9.9859 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 | | 0.691023 | | 3 2 | 1 2 | 31 | | 0.691023 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022999 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019929 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.7091848234 Total MP2 energy: -459.9562659021 Total CC2 energy: -459.9570175711 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5830513 | 15.86563 | 127964.959 | 96.14 | | ^1A1 | 2 | 0.6175546 | 16.80451 | 135537.557 | 98.00 | | ^1A1 | 3 | 0.6624230 | 18.02545 | 145385.045 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5583824 | 15.19436 | 122550.760 | 99.37 | | ^3A1 | 2 | 0.5819978 | 15.83696 | 127733.744 | 99.03 | | ^3A1 | 3 | 0.5965695 | 16.23348 | 130931.875 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3936424 | 10.71155 | 86394.518 | 97.24 | | ^1B1 | 2 | 0.4951843 | 13.47465 | 108680.393 | 97.79 | | ^1B1 | 3 | 0.5986827 | 16.29099 | 131395.665 | 97.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3831582 | 10.42626 | 84093.495 | 99.16 | | ^3B1 | 2 | 0.4512212 | 12.27835 | 99031.616 | 99.48 | | ^3B1 | 3 | 0.5815991 | 15.82612 | 127646.253 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3936424 | 10.71155 | 86394.518 | 97.24 | | ^1B2 | 2 | 0.4951843 | 13.47465 | 108680.393 | 97.79 | | ^1B2 | 3 | 0.5986827 | 16.29099 | 131395.665 | 97.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3831582 | 10.42626 | 84093.495 | 99.16 | | ^3B2 | 2 | 0.4512212 | 12.27835 | 99031.616 | 99.48 | | ^3B2 | 3 | 0.5815991 | 15.82612 | 127646.253 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6175547 | 16.80452 | 135537.579 | 97.58 | | ^1A2 | 2 | 0.6202776 | 16.87861 | 136135.207 | 97.70 | | ^1A2 | 3 | 0.6728973 | 18.31047 | 147683.882 | 97.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5980813 | 16.27462 | 131263.668 | 99.38 | | ^3A2 | 2 | 0.6220888 | 16.92790 | 136532.710 | 99.28 | | ^3A2 | 3 | 0.6398842 | 17.41213 | 140438.339 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3739663133 2 ^1A1 -459.3394630146 3 ^1A1 -459.2945945600 1 ^3A1 -459.3986352171 2 ^3A1 -459.3750198036 3 ^3A1 -459.3604480455 1 ^1B1 -459.5633751783 2 ^1B1 -459.4618332619 3 ^1B1 -459.3583348670 1 ^3B1 -459.5738594130 2 ^3B1 -459.5057963234 3 ^3B1 -459.3754184418 1 ^1B2 -459.5633751783 2 ^1B2 -459.4618332619 3 ^1B2 -459.3583348670 1 ^3B2 -459.5738594130 2 ^3B2 -459.5057963234 3 ^3B2 -459.3754184418 1 ^1A2 -459.3394629150 2 ^1A2 -459.3367399228 3 ^1A2 -459.2841202870 1 ^3A2 -459.3589362858 2 ^3A2 -459.3349287639 3 ^3A2 -459.3171334116 Total SCF energy: -459.7091848234 Total RSTAR energy: -459.9570175711 Total CCSD energy: -459.9742989738 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5763453 | 15.68315 | 126493.176 | 94.39 | | ^1A1 | 2 | 0.6126555 | 16.67120 | 134462.334 | 96.93 | | ^1A1 | 3 | 0.6546139 | 17.81295 | 143671.142 | 95.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5553228 | 15.11110 | 121879.269 | 99.05 | | ^3A1 | 2 | 0.5768966 | 15.69816 | 126614.168 | 98.76 | | ^3A1 | 3 | 0.5927788 | 16.13033 | 130099.901 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3919582 | 10.66572 | 86024.871 | 96.45 | | ^1B1 | 2 | 0.4908332 | 13.35625 | 107725.435 | 96.66 | | ^1B1 | 3 | 0.5934163 | 16.14768 | 130239.833 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3815981 | 10.38381 | 83751.103 | 98.98 | | ^3B1 | 2 | 0.4482277 | 12.19690 | 98374.610 | 99.27 | | ^3B1 | 3 | 0.5775434 | 15.71576 | 126756.133 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3919582 | 10.66572 | 86024.871 | 96.45 | | ^1B2 | 2 | 0.4908332 | 13.35625 | 107725.435 | 96.66 | | ^1B2 | 3 | 0.5934163 | 16.14768 | 130239.833 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3815981 | 10.38381 | 83751.103 | 98.98 | | ^3B2 | 2 | 0.4482277 | 12.19690 | 98374.610 | 99.27 | | ^3B2 | 3 | 0.5775434 | 15.71576 | 126756.133 | 98.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6126554 | 16.67120 | 134462.315 | 96.27 | | ^1A2 | 2 | 0.6151181 | 16.73822 | 135002.820 | 96.46 | | ^1A2 | 3 | 0.6654657 | 18.10824 | 146052.848 | 96.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5949792 | 16.19021 | 130582.845 | 99.14 | | ^3A2 | 2 | 0.6163584 | 16.77197 | 135275.042 | 98.93 | | ^3A2 | 3 | 0.6356874 | 17.29793 | 139517.261 | 99.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3979536518 2 ^1A1 -459.3616434952 3 ^1A1 -459.3196850807 1 ^3A1 -459.4189761572 2 ^3A1 -459.3974023699 3 ^3A1 -459.3815202044 1 ^1B1 -459.5823408187 2 ^1B1 -459.4834657699 3 ^1B1 -459.3808826267 1 ^3B1 -459.5927008688 2 ^3B1 -459.5260712667 3 ^3B1 -459.3967555322 1 ^1B2 -459.5823408187 2 ^1B2 -459.4834657699 3 ^1B2 -459.3808826267 1 ^3B2 -459.5927008688 2 ^3B2 -459.5260712667 3 ^3B2 -459.3967555322 1 ^1A2 -459.3616435820 2 ^1A2 -459.3591808584 3 ^1A2 -459.3088332270 1 ^3A2 -459.3793197479 2 ^3A2 -459.3579405255 3 ^3A2 -459.3386115542 Total SCF energy: -459.7091848234 Total RSTAR energy: -459.9742989738 Total CC3 energy: -459.9822975917 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5736612 | 15.61011 | 125904.073 | 93.03 | | ^1A1 | 2 | 0.6108033 | 16.62080 | 134055.825 | 96.45 | | ^1A1 | 3 | 0.6526466 | 17.75942 | 143239.370 | 94.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5542012 | 15.08058 | 121633.108 | 98.81 | | ^3A1 | 2 | 0.5753922 | 15.65722 | 126283.984 | 98.52 | | ^3A1 | 3 | 0.5923186 | 16.11781 | 129998.897 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3901365 | 10.61615 | 85625.070 | 95.83 | | ^1B1 | 2 | 0.4895370 | 13.32098 | 107440.949 | 96.28 | | ^1B1 | 3 | 0.5913653 | 16.09187 | 129789.687 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3801653 | 10.34482 | 83436.640 | 98.79 | | ^3B1 | 2 | 0.4477891 | 12.18496 | 98278.352 | 99.19 | | ^3B1 | 3 | 0.5760504 | 15.67513 | 126428.440 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3901365 | 10.61615 | 85625.070 | 95.83 | | ^1B2 | 2 | 0.4895370 | 13.32098 | 107440.949 | 96.28 | | ^1B2 | 3 | 0.5913653 | 16.09187 | 129789.687 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3801653 | 10.34482 | 83436.640 | 98.79 | | ^3B2 | 2 | 0.4477891 | 12.18496 | 98278.352 | 99.19 | | ^3B2 | 3 | 0.5760504 | 15.67513 | 126428.440 | 98.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6108004 | 16.62072 | 134055.193 | 95.68 | | ^1A2 | 2 | 0.6134324 | 16.69235 | 134632.855 | 95.90 | | ^1A2 | 3 | 0.6648848 | 18.09243 | 145925.335 | 96.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5936589 | 16.15428 | 130293.056 | 99.01 | | ^3A2 | 2 | 0.6148834 | 16.73183 | 134951.314 | 98.73 | | ^3A2 | 3 | 0.6356359 | 17.29653 | 139505.952 | 99.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4086364182 2 ^1A1 -459.3714943061 3 ^1A1 -459.3296509967 1 ^3A1 -459.4280963680 2 ^3A1 -459.4069054161 3 ^3A1 -459.3899790298 1 ^1B1 -459.5921610652 2 ^1B1 -459.4927606023 3 ^1B1 -459.3909322613 1 ^3B1 -459.6021322840 2 ^3B1 -459.5345084698 3 ^3B1 -459.4062472268 1 ^1B2 -459.5921610652 2 ^1B2 -459.4927606023 3 ^1B2 -459.3909322613 1 ^3B2 -459.6021322840 2 ^3B2 -459.5345084698 3 ^3B2 -459.4062472268 1 ^1A2 -459.3714971853 2 ^1A2 -459.3688651608 3 ^1A2 -459.3174128366 1 ^3A2 -459.3886387399 2 ^3A2 -459.3674141544 3 ^3A2 -459.3466616983 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3812.229 966.224 Date and time (Linux) : Thu Jan 16 09:22:52 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 3 minutes 33 seconds Total wall time used in DALTON: 16 minutes 6 seconds Date and time (Linux) : Thu Jan 16 09:22:52 2020 Host name : nazare094.cluster