************************************************************************ *************** 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) : Wed Oct 9 14:36:47 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 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-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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 ---------------------------- 8 : 0.00000000 0.00000000 0.55724406 Isotope 1 6 : 0.00000000 0.00000000 -0.74275594 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7427559434 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.244688 0.000000 1.000000 0.000000 IC 3.244688 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 155755.79 MHz ( 5.195454 cm-1) @ Nuclear repulsion energy : 36.923076923077 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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 0.00141679 0.00360113 0.01201207 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 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: 6 2 2 0 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 -20.706031 -11.424599 -1.714984 -0.779094 -0.334322 -0.045869 Huckel EWMO eigenvalues for symmetry : 2 -0.831542 -0.191558 Huckel EWMO eigenvalues for symmetry : 3 -0.831542 -0.191558 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:47 2019 Host name : nazare062.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 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 -110.389503894 4.27D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.961520 @ MULPOP C -0.28; O 0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.201140290 1.30D+00 -8.12D-01 5 1 1 0 Virial theorem: -V/T = 1.920551 @ MULPOP C -0.11; O 0.11; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.255713712 2.35D-01 -5.46D-02 5 1 1 0 Virial theorem: -V/T = 1.935984 @ MULPOP C -0.39; O 0.39; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.259862140 7.11D-02 -4.15D-03 5 1 1 0 Virial theorem: -V/T = 1.935859 @ MULPOP C -0.38; O 0.38; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.260197170 1.43D-02 -3.35D-04 5 1 1 0 Virial theorem: -V/T = 1.936179 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 6 -111.260213591 1.46D-03 -1.64D-05 5 1 1 0 Virial theorem: -V/T = 1.936107 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 7 -111.260213759 1.41D-04 -1.68D-07 5 1 1 0 Virial theorem: -V/T = 1.936116 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 8 -111.260213760 1.21D-05 -1.42D-09 5 1 1 0 Virial theorem: -V/T = 1.936115 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 9 -111.260213760 1.67D-06 -1.40D-11 5 1 1 0 Virial theorem: -V/T = 1.936115 @ MULPOP C -0.41; O 0.41; ----------------------------------------------------------------------------- @ 10 -111.260213760 3.20D-07 -3.41D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -111.260213759951 3.20D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.68270836 -11.32080289 -1.72967885 -0.80348608 -0.47215905 0.39561138 0.62662810 1.03769128 1.34095888 1.66957941 2.17904242 2.76932482 3.14513018 3.98801853 5.54442217 7.17185619 2 B1 -0.92955876 0.32752323 0.73615147 1.19729199 2.16092613 3.97255115 3 B2 -0.92955876 0.32752323 0.73615147 1.19729199 2.16092613 3.97255115 4 A2 1.34095888 3.14513018 E(LUMO) : 0.32752323 au (symmetry 2) - E(HOMO) : -0.47215905 au (symmetry 1) ------------------------------------------ gap : 0.79968228 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.260213759951 @ Nuclear repulsion: 36.923076923077 @ Electronic energy: -148.183290683028 @ Final gradient norm: 0.000000320223 Date and time (Linux) : Wed Oct 9 14:36:47 2019 Host name : nazare062.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0029 0.9957 -0.1179 0.0681 0.0032 0.0653 -0.0612 2 C :s -0.0141 0.0094 0.5375 -0.2738 0.6013 0.1369 -0.5923 3 C :s 0.0071 0.0002 -0.2390 0.2143 0.2933 2.1994 2.0822 4 C :pz -0.0040 0.0217 0.5219 -0.4307 -0.6485 0.1563 0.9093 5 C :pz 0.0022 -0.0080 -0.2116 0.1890 0.0952 1.6561 -1.1544 6 C :dxx 0.0012 -0.0007 0.0195 -0.0211 -0.0052 -0.0457 -0.1389 7 C :dyy 0.0012 -0.0007 0.0195 -0.0211 -0.0052 -0.0457 -0.1389 8 C :dzz 0.0010 0.0058 0.0714 -0.0562 -0.0430 -0.0129 -0.2014 9 O :s 1.0030 -0.0154 -0.0608 0.0264 0.0184 0.0720 0.0502 10 O :s 0.0185 0.0100 0.8092 0.3680 -0.2038 -0.1485 0.1846 11 O :s -0.0078 -0.0161 -0.4432 0.3526 0.0329 -2.4911 -0.7475 12 O :pz -0.0114 -0.0217 -0.4213 0.9635 0.1131 -0.1199 -0.1733 13 O :pz 0.0056 0.0135 0.2655 -0.2300 -0.0984 0.1808 0.8854 14 O :dxx -0.0021 -0.0038 -0.0155 0.0186 0.0136 0.0387 0.0175 15 O :dyy -0.0021 -0.0038 -0.0155 0.0186 0.0136 0.0387 0.0175 16 O :dzz 0.0005 0.0034 0.0266 -0.0194 -0.0174 0.0109 -0.0555 Orbital 8 9 10 11 12 13 14 1 C :s -0.8009 -0.0000 0.0253 0.7360 -0.1109 -0.0000 1.0338 2 C :s -3.1487 -0.0000 0.0332 2.9151 -1.9927 -0.0000 2.0540 3 C :s 1.9248 0.0000 -1.7463 0.0710 0.1629 0.0000 -0.5189 4 C :pz 0.1859 -0.0000 -0.1135 0.4057 0.7062 -0.0000 -0.7066 5 C :pz -0.1114 -0.0000 -1.2211 0.5841 0.1032 0.0000 0.5067 6 C :dxx -0.1198 -0.4759 0.3334 0.2636 0.8757 -0.2732 0.4600 7 C :dyy -0.1198 0.4759 0.3334 0.2636 0.8757 0.2732 0.4600 8 C :dzz -0.1800 0.0000 -0.6380 -0.3265 1.1337 0.0000 -0.3320 9 O :s 0.0051 0.0000 -0.0832 0.8347 -0.1158 0.0000 0.9892 10 O :s 0.1220 0.0000 -0.8236 2.9210 -0.4014 0.0000 3.4546 11 O :s 1.2870 -0.0000 3.3648 -6.4561 -1.5305 -0.0000 -5.2848 12 O :pz 0.8142 -0.0000 -0.0778 0.6970 -0.4701 -0.0000 -0.2913 13 O :pz -2.2579 0.0000 0.4629 0.8377 0.8491 0.0000 1.9278 14 O :dxx 0.0422 -0.0528 -0.0569 0.0271 -0.1440 0.5462 0.3435 15 O :dyy 0.0422 0.0528 -0.0569 0.0271 -0.1440 -0.5462 0.3435 16 O :dzz -0.0812 0.0000 -0.0913 0.3246 0.3340 0.0000 -0.5302 Orbital 15 1 C :s -1.7895 2 C :s -6.0038 3 C :s 1.7954 4 C :pz -2.8770 5 C :pz 0.6557 6 C :dxx 0.1846 7 C :dyy 0.1846 8 C :dzz -0.4044 9 O :s 0.9633 10 O :s 4.7831 11 O :s 2.0288 12 O :pz -1.5042 13 O :pz -0.4303 14 O :dxx -0.6904 15 O :dyy -0.6904 16 O :dzz -0.2747 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5710 -0.1851 1.5301 0.2868 -0.5799 2.0460 2 C :px -0.2199 -1.2694 -0.9321 -1.2997 -0.0029 -0.5805 3 C :dxz 0.0560 -0.0355 -0.0387 -0.6134 -1.2201 1.0137 4 O :px 0.8404 0.4470 -0.0536 -0.9953 1.2894 -0.9052 5 O :px -0.1967 0.5522 -0.8246 2.2219 -0.2217 -0.6919 6 O :dxz -0.0644 -0.0245 -0.0761 -0.0836 0.1832 1.3815 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5710 -0.1851 1.5301 0.2868 -0.5799 2.0460 2 C :py -0.2199 -1.2694 -0.9321 -1.2997 -0.0029 -0.5805 3 C :dyz 0.0560 -0.0355 -0.0387 -0.6134 -1.2201 1.0137 4 O :py 0.8404 0.4470 -0.0536 -0.9953 1.2894 -0.9052 5 O :py -0.1967 0.5522 -0.8246 2.2219 -0.2217 -0.6919 6 O :dyz -0.0644 -0.0245 -0.0761 -0.0836 0.1832 1.3815 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9519 -0.5464 2 O :dxy 0.1056 1.0924 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:36:47 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -111.4915409179686208 Iter. 1: Coupled cluster CC2 energy : -111.4915194425180545 Iter. 2: Coupled cluster CC2 energy : -111.4924032503551388 Iter. 3: Coupled cluster CC2 energy : -111.4924893922500075 Iter. 4: Coupled cluster CC2 energy : -111.4924715844781815 Iter. 5: Coupled cluster CC2 energy : -111.4924720735512835 Iter. 6: Coupled cluster CC2 energy : -111.4924722923064877 Iter. 7: Coupled cluster CC2 energy : -111.4924722700704791 Iter. 8: Coupled cluster CC2 energy : -111.4924722672822810 CC2 energy converged to within 0.10D-07 is -111.492472267282 Final 2-norm of the CC vector function: 4.02419156D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.2602137600 Total MP2 energy: -111.4915409180 Total CC2 energy: -111.4924722673 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5625821638 15.3086394094 2 0.7725794435 21.0229560686 3 0.8097870632 22.0354269050 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.929890103461403 @@ 1 2 -110.719892823827564 @@ 1 3 -110.682685204082276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4149 % Double Excitation Contribution : 2.5851 % ||T1||/||T2|| : 6.1387 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 | 45 | | 0.983613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.035364 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.085231 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.044756 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.057422 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.057422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1678 % Double Excitation Contribution : 1.8322 % ||T1||/||T2|| : 7.3198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.485714 | | 1 1 | 2 5 | 46 | | 0.842121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.029882 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.046501 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.030221 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.030221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1581 % Double Excitation Contribution : 2.8419 % ||T1||/||T2|| : 5.8471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.828727 | | 1 1 | 2 5 | 46 | | 0.487848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.052134 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.051459 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.042427 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.051459 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.042427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033716 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5389006625 14.6642329776 2 0.6445025249 17.5378058284 3 0.7535497789 20.5051325554 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.953571604807735 @@ 1 2 -110.847969742415287 @@ 1 3 -110.738922488365574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.1619 % / 0.5113 % ||T1||/||T2|| : 12.1462 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 | 45 | | 0.992305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032359 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.022981 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.020269 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.028153 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.020269 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.028153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7764 % Double Excitation Contribution (+/-): 0.0552 % / 0.1685 % ||T1||/||T2|| : 21.1220 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 | 46 | | 0.988938 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.012001 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.010177 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.010657 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.010657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199776 Printed all double excitations greater than 0.009458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0788 % Double Excitation Contribution (+/-): 0.3251 % / 0.5961 % ||T1||/||T2|| : 10.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.936613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.021870 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.024867 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.027008 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.019764 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.022924 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.024867 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.027008 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.019764 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.022924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019196 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4890854660 13.3086925256 2 0.7182341835 19.5441463196 3 0.7929862339 21.5782530841 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.003386801327551 @@ 2 2 -110.774238083794131 @@ 2 3 -110.699486033374683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5366 % Double Excitation Contribution : 2.4634 % ||T1||/||T2|| : 6.2924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.981645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.042130 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.085064 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.047006 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.042325 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.041148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5884 % Double Excitation Contribution : 3.4116 % ||T1||/||T2|| : 5.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.964076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.052830 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080490 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048191 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067416 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047162 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.043044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196559 Printed all double excitations greater than 0.036941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3891 % Double Excitation Contribution : 1.6109 % ||T1||/||T2|| : 7.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.981586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.051168 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.029116 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.030847 | | 2 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.025796 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.028581 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.027531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025385 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4038596217 10.9895793324 2 0.6892745375 18.7561142671 3 0.7358144685 20.0225302102 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.088612645601529 @@ 2 2 -110.803197729744284 @@ 2 3 -110.756657798759150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5986 % Double Excitation Contribution (+/-): 0.0852 % / 0.3162 % ||T1||/||T2|| : 15.7518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023947 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.015526 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.017698 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (+) 1362 | 0.013309 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.018619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8980 % Double Excitation Contribution (+/-): 0.3387 % / 0.7633 % ||T1||/||T2|| : 9.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.960897 | | 2 1 | 2 4 | 17 | | -0.205274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.028080 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028611 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.023866 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.022515 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026670 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032379 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.021204 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.022801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6227 % Double Excitation Contribution (+/-): 0.0973 % / 0.2800 % ||T1||/||T2|| : 16.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015202 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012714 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.015948 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.012732 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.012903 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199622 Printed all double excitations greater than 0.012285 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4890854660 13.3086925256 2 0.7182341835 19.5441463196 3 0.7929862339 21.5782530841 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.003386801327551 @@ 3 2 -110.774238083794131 @@ 3 3 -110.699486033374683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5366 % Double Excitation Contribution : 2.4634 % ||T1||/||T2|| : 6.2924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.981645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.042130 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.085064 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.047006 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.041148 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.042325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5884 % Double Excitation Contribution : 3.4116 % ||T1||/||T2|| : 5.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.964076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.052830 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067416 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047162 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080490 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048191 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.043044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196559 Printed all double excitations greater than 0.036941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3891 % Double Excitation Contribution : 1.6109 % ||T1||/||T2|| : 7.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.981586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.051168 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.029116 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.030847 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.027531 | | 3 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.025796 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.028581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4038596217 10.9895793324 2 0.6892745375 18.7561142671 3 0.7358144685 20.0225302102 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.088612645601529 @@ 3 2 -110.803197729744284 @@ 3 3 -110.756657798759150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5986 % Double Excitation Contribution (+/-): 0.0852 % / 0.3162 % ||T1||/||T2|| : 15.7518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023947 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.015526 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018619 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.017698 | | 4 2 1 1 | 2 1 1 5 | 2 21 | (+) 2872 | -0.013309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8980 % Double Excitation Contribution (+/-): 0.3387 % / 0.7633 % ||T1||/||T2|| : 9.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.960897 | | 3 1 | 2 4 | 17 | | -0.205274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.028080 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032379 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.022801 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028611 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.023866 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.022515 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026670 | | 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.021204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6227 % Double Excitation Contribution (+/-): 0.0973 % / 0.2800 % ||T1||/||T2|| : 16.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015202 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012714 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.015948 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.012732 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.012903 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.014938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199622 Printed all double excitations greater than 0.012285 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8534552452 23.2236985831 2 0.8559261466 23.2909352316 3 1.1578442791 31.5065455349 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.639017022085113 @@ 4 2 -110.636546120639693 @@ 4 3 -110.334627988144945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6658 % Double Excitation Contribution : 2.3342 % ||T1||/||T2|| : 6.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.681585 | | 3 2 | 1 1 | 11 | | 0.681585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.035176 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.032202 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.035176 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.035176 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.032202 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.035176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197652 Printed all double excitations greater than 0.030556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2737 % Double Excitation Contribution : 2.7263 % ||T1||/||T2|| : 5.9732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683827 | | 3 2 | 1 1 | 11 | | 0.683827 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.044574 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041080 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.037617 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.037617 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.041080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6377 % Double Excitation Contribution : 2.3623 % ||T1||/||T2|| : 6.4289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.688915 | | 3 2 | 2 1 | 12 | | 0.688915 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 392 | 0.007561 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 429 | 0.007561 | | 3 2 1 1 | 3 2 3 3 | 13 12 | 431 | -0.006944 | | 3 2 1 1 | 2 2 4 3 | 17 12 | 435 | -0.018395 | | 3 2 1 1 | 4 2 4 3 | 19 12 | 437 | 0.007137 | | 3 2 1 1 | 5 2 4 3 | 20 12 | 438 | 0.007629 | | 3 2 1 1 | 1 2 5 3 | 21 12 | 439 | -0.011128 | | 3 2 1 1 | 2 2 5 3 | 22 12 | 440 | 0.007572 | | 3 2 1 1 | 3 2 5 3 | 23 12 | 441 | 0.007861 | | 3 2 1 1 | 2 3 3 3 | 12 13 | 468 | -0.006944 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 587 | 0.006882 | | 3 2 1 1 | 2 2 3 4 | 12 17 | 620 | -0.018395 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 624 | 0.006882 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 625 | -0.014982 | | 3 2 1 1 | 2 4 3 4 | 12 19 | 696 | 0.007137 | | 3 2 1 1 | 2 5 3 4 | 12 20 | 734 | 0.007629 | | 3 2 1 1 | 2 1 3 5 | 12 21 | 772 | -0.011128 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.007946 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.017576 | | 3 2 1 1 | 2 2 3 5 | 12 22 | 810 | 0.007572 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.017576 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.024356 | | 3 2 1 1 | 3 2 5 5 | 23 22 | 821 | 0.009392 | | 3 2 1 1 | 2 3 3 5 | 12 23 | 848 | 0.007861 | | 3 2 1 1 | 2 3 5 5 | 22 23 | 858 | 0.009392 | | 4 2 2 1 | 1 2 1 4 | 26 17 | 634 | -0.008879 | | 4 2 2 1 | 1 1 1 5 | 26 21 | 786 | -0.012702 | | 4 2 2 1 | 2 1 1 5 | 27 21 | 787 | -0.016688 | | 4 2 2 1 | 2 3 1 5 | 27 23 | 863 | 0.006491 | | 1 2 3 1 | 2 2 1 3 | 29 12 | 447 | -0.015764 | | 1 2 3 1 | 6 2 1 3 | 33 12 | 451 | 0.011138 | | 1 2 3 1 | 10 2 1 3 | 37 12 | 455 | 0.011030 | | 1 2 3 1 | 11 2 1 3 | 38 12 | 456 | 0.009550 | | 1 2 3 1 | 1 1 1 5 | 28 21 | 788 | -0.007695 | | 1 2 3 1 | 2 2 1 5 | 29 22 | 827 | -0.010030 | | 3 1 1 2 | 2 1 3 1 | 12 26 | 962 | 0.011030 | | 3 1 1 2 | 2 2 3 1 | 12 27 | 1000 | 0.009550 | | 3 1 1 2 | 2 3 4 1 | 17 28 | 1043 | -0.008879 | | 3 1 1 2 | 1 3 5 1 | 21 28 | 1047 | -0.012702 | | 3 1 1 2 | 1 4 5 1 | 21 29 | 1085 | -0.016688 | | 3 1 1 2 | 3 4 5 1 | 23 29 | 1087 | 0.006491 | | 3 1 1 2 | 1 5 5 1 | 21 30 | 1123 | -0.007695 | | 3 1 1 2 | 2 6 3 1 | 12 31 | 1152 | 0.015764 | | 3 1 1 2 | 2 6 5 1 | 22 31 | 1162 | 0.010030 | | 3 1 1 2 | 2 10 3 1 | 12 35 | 1304 | -0.011138 | | 4 1 2 2 | 2 1 1 1 | 27 26 | 977 | 0.006833 | | 4 1 2 2 | 1 3 1 1 | 26 28 | 1052 | 0.009804 | | 1 1 3 2 | 10 4 1 1 | 37 29 | 1101 | 0.006833 | | 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | -0.010203 | | 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | 0.008282 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.014263 | | 4 1 1 1 | 1 3 4 4 | 7 36 | 2151 | 0.008457 | | 4 1 1 1 | 2 3 4 4 | 8 36 | 2152 | -0.007387 | | 4 1 1 1 | 1 5 1 4 | 1 38 | 2185 | -0.008478 | | 4 1 1 1 | 2 5 1 4 | 2 38 | 2186 | -0.010152 | | 4 1 1 1 | 1 5 3 4 | 5 38 | 2189 | 0.006465 | | 4 1 1 1 | 1 5 4 4 | 7 38 | 2191 | 0.006236 | | 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | -0.015700 | | 4 1 1 1 | 2 5 5 4 | 10 38 | 2194 | -0.008077 | | 4 1 1 1 | 1 6 2 4 | 3 39 | 2207 | -0.008780 | | 4 1 1 1 | 2 6 2 4 | 4 39 | 2208 | 0.009653 | | 4 1 1 1 | 2 9 3 4 | 6 42 | 2270 | 0.009009 | | 4 1 1 1 | 1 9 4 4 | 7 42 | 2271 | 0.007302 | | 4 1 1 1 | 2 10 1 4 | 2 43 | 2286 | -0.016649 | | 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.010203 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.022079 | | 4 1 1 1 | 1 10 2 5 | 3 54 | 2507 | -0.009174 | | 4 1 1 1 | 2 10 3 5 | 6 54 | 2510 | 0.008478 | | 4 1 1 1 | 1 10 4 5 | 7 54 | 2511 | -0.010152 | | 4 1 1 1 | 2 10 5 5 | 10 54 | 2514 | -0.006465 | | 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.008282 | | 4 1 1 1 | 2 11 4 5 | 8 55 | 2532 | 0.008780 | | 4 1 1 1 | 1 11 5 5 | 9 55 | 2533 | 0.009653 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.014877 | | 3 1 2 1 | 2 3 1 4 | 12 36 | 2156 | 0.009281 | | 3 1 2 1 | 3 3 1 4 | 13 36 | 2157 | -0.006705 | | 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | 0.021851 | | 3 1 2 1 | 4 5 1 4 | 14 38 | 2198 | 0.009182 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.029961 | | 3 1 2 1 | 3 6 1 4 | 13 39 | 2217 | -0.029140 | | 3 1 2 1 | 5 6 1 4 | 15 39 | 2219 | -0.008299 | | 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.008282 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.014877 | | 3 1 2 1 | 2 8 1 5 | 12 52 | 2476 | 0.009281 | | 3 1 2 1 | 3 8 1 5 | 13 52 | 2477 | -0.006705 | | 3 1 2 1 | 2 10 1 5 | 12 54 | 2516 | 0.006236 | | 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | -0.015700 | | 3 1 2 1 | 5 10 1 5 | 15 54 | 2519 | -0.008077 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.022079 | | 2 1 3 1 | 3 4 1 4 | 18 37 | 2182 | -0.009174 | | 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.008282 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.025687 | | 2 1 3 1 | 2 6 1 4 | 17 39 | 2221 | -0.006414 | | 2 1 3 1 | 3 6 1 4 | 18 39 | 2222 | -0.027512 | | 2 1 3 1 | 4 6 1 4 | 19 39 | 2223 | 0.008296 | | 2 1 3 1 | 5 6 1 4 | 20 39 | 2224 | -0.007483 | | 2 1 3 1 | 2 9 1 4 | 17 42 | 2281 | -0.013644 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.014263 | | 2 1 3 1 | 2 8 1 5 | 17 52 | 2481 | 0.008457 | | 2 1 3 1 | 3 8 1 5 | 18 52 | 2482 | -0.007387 | | 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | 0.021851 | | 2 1 3 1 | 4 10 1 5 | 19 54 | 2523 | 0.009182 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.025687 | | 2 1 3 1 | 2 11 1 5 | 17 55 | 2541 | -0.006414 | | 2 1 3 1 | 3 11 1 5 | 18 55 | 2542 | -0.027512 | | 2 1 3 1 | 4 11 1 5 | 19 55 | 2543 | 0.008296 | | 2 1 3 1 | 5 11 1 5 | 20 55 | 2544 | -0.007483 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.029961 | | 4 2 1 2 | 1 1 2 1 | 3 56 | 2547 | -0.029140 | | 4 2 1 2 | 1 1 3 1 | 5 56 | 2549 | -0.008299 | | 4 2 1 2 | 2 4 1 1 | 2 59 | 2606 | -0.016649 | | 4 2 1 2 | 1 4 4 1 | 7 59 | 2611 | -0.013644 | | 3 2 2 2 | 1 3 1 1 | 11 58 | 2595 | 0.009009 | | 3 2 2 2 | 2 3 1 1 | 12 58 | 2596 | 0.007302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.006148 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8271521004 22.5079536028 2 0.8522839658 23.1918264501 3 1.1290852283 30.7239719530 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.665320166930258 @@ 4 2 -110.640188301454756 @@ 4 3 -110.363387038985195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2973 % Double Excitation Contribution (+/-): 0.1981 % / 0.5046 % ||T1||/||T2|| : 11.8871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678705 | | 3 2 | 1 1 | 11 | | 0.678705 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 17 11 | (-) 397 | 0.006427 | | 3 2 1 1 | 4 1 4 3 | 19 11 | (-) 399 | -0.003477 | | 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | -0.003771 | | 3 2 1 1 | 1 1 5 3 | 21 11 | (-) 401 | 0.004608 | | 3 2 1 1 | 3 1 5 3 | 23 11 | (-) 403 | -0.003749 | | 3 2 1 1 | 2 1 3 4 | 12 16 | (+) 582 | 0.003822 | | 3 2 1 1 | 1 2 3 4 | 11 17 | (+) 619 | -0.003822 | | 3 2 1 1 | 1 2 3 4 | 11 17 | (-) 619 | -0.006427 | | 3 2 1 1 | 1 4 3 4 | 11 19 | (-) 695 | 0.003477 | | 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | 0.003771 | | 3 2 1 1 | 1 1 3 5 | 11 21 | (-) 771 | -0.004608 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.004645 | | 3 2 1 1 | 3 1 5 5 | 23 21 | (-) 783 | -0.003607 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.004645 | | 3 2 1 1 | 1 3 3 5 | 11 23 | (-) 847 | 0.003749 | | 3 2 1 1 | 1 3 5 5 | 21 23 | (-) 857 | 0.003607 | | 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.004816 | | 1 2 3 1 | 2 1 1 3 | 29 11 | (-) 409 | 0.006117 | | 1 2 3 1 | 6 1 1 3 | 33 11 | (-) 413 | -0.004381 | | 1 2 3 1 | 10 1 1 3 | 37 11 | (+) 417 | 0.004488 | | 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | -0.007220 | | 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | -0.005831 | | 1 2 3 1 | 3 1 1 5 | 30 21 | (-) 790 | -0.003435 | | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.006931 | | 3 1 1 2 | 1 1 3 1 | 11 26 | (+) 961 | 0.004488 | | 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | 0.007220 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.006931 | | 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | 0.005831 | | 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.004816 | | 3 1 1 2 | 1 6 3 1 | 11 31 | (-) 1151 | 0.006117 | | 3 1 1 2 | 1 7 5 1 | 21 32 | (-) 1199 | 0.003435 | | 3 1 1 2 | 1 10 3 1 | 11 35 | (-) 1303 | -0.004381 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.008467 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.008375 | | 4 1 1 1 | 1 2 3 4 | 5 35 | (+) 2129 | -0.005091 | | 4 1 1 1 | 1 2 3 4 | 5 35 | (-) 2129 | 0.005347 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.009766 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.011615 | | 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | 0.003799 | | 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.004332 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.016081 | | 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.003565 | | 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.013658 | | 4 1 1 1 | 2 3 5 4 | 10 36 | (-) 2154 | 0.003606 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.004087 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | 0.005316 | | 4 1 1 1 | 2 9 3 4 | 6 42 | (+) 2270 | -0.004359 | | 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.005275 | | 4 1 1 1 | 1 10 1 4 | 1 43 | (-) 2285 | -0.003386 | | 4 1 1 1 | 2 2 3 5 | 6 46 | (-) 2350 | 0.003972 | | 4 1 1 1 | 2 2 4 5 | 8 46 | (-) 2352 | -0.004084 | | 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.003475 | | 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | -0.003801 | | 4 1 1 1 | 2 7 1 5 | 2 51 | (+) 2446 | -0.005303 | | 4 1 1 1 | 2 7 1 5 | 2 51 | (-) 2446 | 0.005089 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.008467 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.008375 | | 4 1 1 1 | 2 7 5 5 | 10 51 | (+) 2454 | -0.005091 | | 4 1 1 1 | 2 7 5 5 | 10 51 | (-) 2454 | 0.005347 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | -0.009528 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.015376 | | 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.004798 | | 4 1 1 1 | 2 8 2 5 | 4 52 | (+) 2468 | 0.006243 | | 4 1 1 1 | 2 8 2 5 | 4 52 | (-) 2468 | -0.006949 | | 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.004332 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.004087 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | 0.005316 | | 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | -0.004724 | | 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | 0.005266 | | 3 1 2 1 | 5 1 1 4 | 15 34 | (+) 2119 | -0.003854 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.007796 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.005880 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.014323 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.003455 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.012753 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.011659 | | 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.005582 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.009766 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.011615 | | 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | 0.003799 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.014323 | | 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.011659 | | 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | 0.003475 | | 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.003801 | | 2 1 3 1 | 2 1 1 4 | 17 34 | (+) 2121 | -0.005303 | | 2 1 3 1 | 2 1 1 4 | 17 34 | (-) 2121 | 0.005089 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | -0.009528 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.015376 | | 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | 0.004798 | | 2 1 3 1 | 4 2 1 4 | 19 35 | (+) 2143 | 0.006243 | | 2 1 3 1 | 4 2 1 4 | 19 35 | (-) 2143 | -0.006949 | | 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | -0.004724 | | 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | 0.005266 | | 2 1 3 1 | 5 6 1 5 | 20 50 | (+) 2444 | -0.003854 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.007796 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.005880 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.016081 | | 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.003565 | | 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.013658 | | 2 1 3 1 | 5 8 1 5 | 20 52 | (-) 2484 | 0.003606 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.003455 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.012753 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (-) 2605 | -0.003386 | | 3 2 2 2 | 1 3 1 1 | 11 58 | (+) 2595 | -0.004359 | | 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.005275 | | 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.005582 | | 4 3 1 3 | 2 2 3 1 | 6 62 | (-) 2670 | 0.003972 | | 4 3 1 3 | 2 2 4 1 | 8 62 | (-) 2672 | -0.004084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1237 % Double Excitation Contribution (+/-): 0.2287 % / 0.6476 % ||T1||/||T2|| : 10.6353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.686212 | | 3 2 | 1 1 | 11 | | -0.686212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.022024 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.019440 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.019440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3384 % Double Excitation Contribution (+/-): 0.1443 % / 0.5173 % ||T1||/||T2|| : 12.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.685426 | | 3 2 | 2 1 | 12 | | 0.685426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | 0.003571 | | 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | 0.004015 | | 3 2 1 1 | 4 2 4 3 | 19 12 | (-) 437 | -0.003434 | | 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | -0.003771 | | 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005887 | | 3 2 1 1 | 3 2 5 3 | 23 12 | (-) 441 | -0.003790 | | 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | -0.003571 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | 0.005052 | | 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | -0.004015 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | -0.005052 | | 3 2 1 1 | 2 4 3 4 | 12 19 | (-) 696 | 0.003434 | | 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | 0.003771 | | 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.004964 | | 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005887 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.011278 | | 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.004964 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.011278 | | 3 2 1 1 | 3 2 5 5 | 23 22 | (-) 821 | -0.003885 | | 3 2 1 1 | 2 3 3 5 | 12 23 | (-) 848 | 0.003790 | | 3 2 1 1 | 2 3 5 5 | 22 23 | (-) 858 | 0.003885 | | 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.007230 | | 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | -0.007498 | | 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | 0.006450 | | 4 2 2 1 | 2 3 1 5 | 27 23 | (-) 863 | 0.003308 | | 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | 0.005479 | | 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | -0.004735 | | 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | 0.004182 | | 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | -0.007593 | | 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | -0.005498 | | 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | -0.004101 | | 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.004294 | | 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | 0.004182 | | 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | 0.007593 | | 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.004294 | | 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | 0.005498 | | 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.007230 | | 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | 0.007498 | | 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | -0.006450 | | 3 1 1 2 | 3 4 5 1 | 23 29 | (-) 1087 | -0.003308 | | 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | 0.004101 | | 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | 0.005479 | | 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | -0.004735 | | 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | 0.004746 | | 4 1 2 2 | 2 6 1 1 | 27 31 | (+) 1167 | 0.003785 | | 4 1 2 2 | 2 6 1 1 | 27 31 | (-) 1167 | 0.003356 | | 1 1 3 2 | 2 4 1 1 | 29 29 | (-) 1093 | 0.003356 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.006016 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.005762 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.004506 | | 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.005061 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.007063 | | 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.005361 | | 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | 0.003572 | | 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | 0.004177 | | 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | -0.004196 | | 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | 0.005014 | | 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | -0.003311 | | 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | 0.007759 | | 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | 0.003974 | | 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.004292 | | 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | 0.003595 | | 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | -0.004760 | | 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | -0.003966 | | 4 1 1 1 | 1 9 4 4 | 7 42 | (-) 2271 | -0.003472 | | 4 1 1 1 | 1 10 1 4 | 1 43 | (-) 2285 | -0.003520 | | 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | 0.004820 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.006016 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.005762 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.012164 | | 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | 0.004554 | | 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | -0.003572 | | 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | -0.004177 | | 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | -0.004196 | | 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | 0.005014 | | 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.003969 | | 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | -0.004292 | | 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | 0.003595 | | 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | -0.004760 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.006958 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.007265 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.007876 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.007228 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.004905 | | 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | 0.009168 | | 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | -0.010783 | | 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | -0.004521 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.014157 | | 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | 0.012929 | | 3 1 2 1 | 5 6 1 4 | 15 39 | (-) 2219 | 0.003628 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.004506 | | 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.005061 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.007265 | | 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.004905 | | 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | -0.003311 | | 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | 0.007759 | | 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | 0.003974 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.012164 | | 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | 0.004554 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.003969 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.012083 | | 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | -0.005547 | | 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | 0.012116 | | 2 1 3 1 | 4 6 1 4 | 19 39 | (+) 2223 | 0.003379 | | 2 1 3 1 | 4 6 1 4 | 19 39 | (-) 2223 | -0.003825 | | 2 1 3 1 | 2 9 1 4 | 17 42 | (-) 2281 | 0.003370 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.006958 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.007063 | | 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.005361 | | 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | 0.009168 | | 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | -0.010783 | | 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | -0.004521 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.007876 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.012083 | | 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | 0.012116 | | 2 1 3 1 | 4 11 1 5 | 19 55 | (-) 2543 | -0.003825 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.014157 | | 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | 0.012929 | | 4 2 1 2 | 1 1 3 1 | 5 56 | (-) 2549 | 0.003628 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.007228 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (-) 2605 | -0.003520 | | 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | 0.005547 | | 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | 0.004820 | | 4 2 1 2 | 1 4 4 1 | 7 59 | (-) 2611 | 0.003370 | | 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | -0.003966 | | 3 2 2 2 | 2 3 1 1 | 12 58 | (-) 2596 | -0.003472 | | 4 3 1 3 | 1 2 4 1 | 7 62 | (+) 2671 | -0.003379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -111.4924722672822810 Iter. 1: Coupled cluster CCSD energy : -111.5020568364808895 Iter. 2: Coupled cluster CCSD energy : -111.5056713728464075 Iter. 3: Coupled cluster CCSD energy : -111.5056389560275676 Iter. 4: Coupled cluster CCSD energy : -111.5056523328266849 Iter. 5: Coupled cluster CCSD energy : -111.5056536640091736 Iter. 6: Coupled cluster CCSD energy : -111.5056533111926171 Iter. 7: Coupled cluster CCSD energy : -111.5056534420935179 Iter. 8: Coupled cluster CCSD energy : -111.5056534329612248 CCSD energy converged to within 0.10D-07 is -111.505653432961 Final 2-norm of the CC vector function: 6.73861288D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.2602137600 Total RSTAR energy: -111.4924722673 Total CCSD energy: -111.5056534330 +--------------------------------------------+ ! 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: 3902 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 0.5578526462 15.1799426890 2 0.7681839445 20.9033484566 3 0.8083259719 21.9956685877 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.947800786734661 @@ 1 2 -110.737469488501972 @@ 1 3 -110.697327461081926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8686 % Double Excitation Contribution : 4.1314 % ||T1||/||T2|| : 4.8172 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 | 45 | | 0.975686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.111432 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058386 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.068997 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.068997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9384 % Double Excitation Contribution : 3.0616 % ||T1||/||T2|| : 5.6270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.429481 | | 1 1 | 2 5 | 46 | | 0.865531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.076009 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.036583 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.036583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2780 % Double Excitation Contribution : 3.7220 % ||T1||/||T2|| : 5.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.849114 | | 1 1 | 2 5 | 46 | | 0.428170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.055394 | | 1 1 1 1 | 6 1 4 4 | 39 34 | 775 | 0.038811 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.043781 | | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.039765 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.049407 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.042692 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.049407 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.042692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038585 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.5357623125 14.5788341313 2 0.6455025983 17.5650192100 3 0.7524982114 20.4765179489 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.969891120437879 @@ 1 2 -110.860150834693172 @@ 1 3 -110.753155221519123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9929 % Double Excitation Contribution (+/-): 0.1612 % / 0.8459 % ||T1||/||T2|| : 9.9146 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 | 45 | | 0.990745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.044411 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.027414 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.020092 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.034848 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.020092 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.034848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6018 % Double Excitation Contribution (+/-): 0.0652 % / 0.3330 % ||T1||/||T2|| : 15.8156 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 | 46 | | 0.988148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014690 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.015446 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.013951 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.013951 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.013504 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.013227 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.012723 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.013504 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.013227 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.012723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199601 Printed all double excitations greater than 0.012621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9656 % Double Excitation Contribution (+/-): 0.3120 % / 0.7224 % ||T1||/||T2|| : 9.7812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.930165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.022817 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.022466 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.022425 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026917 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023391 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.022425 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026917 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020341 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.4831001066 13.1458226138 2 0.7200739439 19.5942087470 3 0.7891880377 21.4748989075 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.022553326315403 @@ 2 2 -110.785579489062783 @@ 2 3 -110.716465395270149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7104 % Double Excitation Contribution : 4.2896 % ||T1||/||T2|| : 4.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049706 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122238 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.061393 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.044425 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.051851 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.049115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9661 % Double Excitation Contribution : 4.0339 % ||T1||/||T2|| : 4.8775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.959653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.052394 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085307 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049033 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.065386 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.045560 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.046055 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.042465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7309 % Double Excitation Contribution : 3.2691 % ||T1||/||T2|| : 5.4396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.973091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.089972 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.043256 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.042950 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.039944 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.040093 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.038468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036161 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.4033354283 10.9753153046 2 0.6903885624 18.7864284267 3 0.7327450368 19.9390067244 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.102318004672895 @@ 2 2 -110.815264870520423 @@ 2 3 -110.772908396156268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3676 % Double Excitation Contribution (+/-): 0.0854 % / 0.5470 % ||T1||/||T2|| : 12.5352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.035521 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021170 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021336 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7920 % Double Excitation Contribution (+/-): 0.2968 % / 0.9111 % ||T1||/||T2|| : 9.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.957820 | | 2 1 | 2 4 | 17 | | -0.213133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.028627 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025929 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.023687 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032592 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.022594 | | 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.023242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2689 % Double Excitation Contribution (+/-): 0.1226 % / 0.6085 % ||T1||/||T2|| : 11.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024298 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.022856 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022824 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.018626 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.017944 | | 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017419 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017101 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.4831001066 13.1458226138 2 0.7200739439 19.5942087470 3 0.7891880377 21.4748989075 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.022553326315403 @@ 3 2 -110.785579489062783 @@ 3 3 -110.716465395270134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7104 % Double Excitation Contribution : 4.2896 % ||T1||/||T2|| : 4.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049706 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122238 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.061393 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049115 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.044425 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.051851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9661 % Double Excitation Contribution : 4.0339 % ||T1||/||T2|| : 4.8775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.959653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.052394 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.065386 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.045560 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085307 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049033 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.046055 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.042465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7309 % Double Excitation Contribution : 3.2691 % ||T1||/||T2|| : 5.4396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.973091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.089972 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.043256 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.042950 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.040093 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.039944 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.038468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036161 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.4033354283 10.9753153046 2 0.6903885624 18.7864284267 3 0.7327450368 19.9390067244 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.102318004672895 @@ 3 2 -110.815264870520423 @@ 3 3 -110.772908396156268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3676 % Double Excitation Contribution (+/-): 0.0854 % / 0.5470 % ||T1||/||T2|| : 12.5352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.035521 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021170 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024024 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7920 % Double Excitation Contribution (+/-): 0.2968 % / 0.9111 % ||T1||/||T2|| : 9.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.957820 | | 3 1 | 2 4 | 17 | | -0.213133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.028627 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032592 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.022594 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025929 | | 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.023242 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.023687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2689 % Double Excitation Contribution (+/-): 0.1226 % / 0.6085 % ||T1||/||T2|| : 11.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024298 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.022856 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022824 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.017944 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.018626 | | 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017419 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.024651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017101 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.8470332038 23.0489459474 2 0.8503995470 23.1405488042 3 1.1236078926 30.5749260680 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.658620229153229 @@ 4 2 -110.655253886003820 @@ 4 3 -110.382045540319353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7699 % Double Excitation Contribution : 6.2301 % ||T1||/||T2|| : 3.8796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.670329 | | 3 2 | 1 1 | 11 | | 0.670329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.145935 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.058471 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.058471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193670 Printed all double excitations greater than 0.049920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7766 % Double Excitation Contribution : 3.2234 % ||T1||/||T2|| : 5.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.678491 | | 3 2 | 1 1 | 11 | | 0.678491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.036293 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.042773 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.036293 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.036293 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.042773 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.036293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5908 % Double Excitation Contribution : 89.4092 % ||T1||/||T2|| : 0.3442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.129735 | | 2 3 | 2 1 | 17 | | 0.092932 | | 3 2 | 1 1 | 11 | | 0.129735 | | 3 2 | 2 1 | 12 | | 0.092932 | | 4 1 | 1 5 | 9 | | -0.232874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.849417 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.245970 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.245970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.065087 Printed all double excitations greater than 0.189113 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.8241367548 22.4259018776 2 0.8418240976 22.9071989579 3 1.1058150623 30.0907585257 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.681516678118356 @@ 4 2 -110.663829335327051 @@ 4 3 -110.399838370651494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1068 % Double Excitation Contribution (+/-): 0.1897 % / 0.7036 % ||T1||/||T2|| : 10.5336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678005 | | 3 2 | 1 1 | 11 | | 0.678005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.020814 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.020814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0262 % Double Excitation Contribution (+/-): 0.2223 % / 1.7515 % ||T1||/||T2|| : 7.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.681418 | | 3 2 | 1 1 | 11 | | -0.681418 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.082565 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.031346 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.031346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8551 % Double Excitation Contribution (+/-): 0.6223 % / 87.5227 % ||T1||/||T2|| : 0.3667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.229244 | | 3 2 | 1 1 | 11 | | -0.229244 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.859516 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.213484 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.213484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.068862 Printed all double excitations greater than 0.187771 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -111.5056534329612248 Iter. 1: Coupled cluster CC3 energy : -111.5096848047405160 Iter. 2: Coupled cluster CC3 energy : -111.5098066847526184 Iter. 3: Coupled cluster CC3 energy : -111.5099013699404082 Iter. 4: Coupled cluster CC3 energy : -111.5099082714297083 Iter. 5: Coupled cluster CC3 energy : -111.5099070217747652 Iter. 6: Coupled cluster CC3 energy : -111.5099070678864450 Iter. 7: Coupled cluster CC3 energy : -111.5099070771186405 CC3 energy converged to within 0.10D-07 is -111.509907077119 Final 2-norm of the CC vector function: 1.11765949D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.2602137600 Total RSTAR energy: -111.5056534330 Total CC3 energy: -111.5099070771 +--------------------------------------------+ ! 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: 3902 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= 0.808326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5579456333 15.1824729960 2 0.7672968321 20.8792089017 3 0.8092553391 22.0209579565 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.951961443818973 @@ 1 2 -110.742610245006929 @@ 1 3 -110.700651738008844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2838 % Double Excitation Contribution : 4.7162 % ||T1||/||T2|| : 4.4949 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 | 45 | | 0.972701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043888 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.118669 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060253 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.074081 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.074081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5558 % Double Excitation Contribution : 3.4442 % ||T1||/||T2|| : 5.2947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.400268 | | 1 1 | 2 5 | 46 | | 0.878010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.078669 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.043047 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.043047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4228 % Double Excitation Contribution : 4.5772 % ||T1||/||T2|| : 4.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.852445 | | 1 1 | 2 5 | 46 | | 0.407067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065135 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.052415 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.059074 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.046165 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.059074 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.046165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042789 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= 0.809255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557946 15.182472 2 0.767297 20.879205 3 0.809257 22.020991 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 -110.700650529709108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2838 % Double Excitation Contribution : 4.7162 % ||T1||/||T2|| : 4.4949 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 | 45 | | 0.972701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043888 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.118669 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060253 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.074081 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.074081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5558 % Double Excitation Contribution : 3.4442 % ||T1||/||T2|| : 5.2947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.400255 | | 1 1 | 2 5 | 46 | | 0.878016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.078670 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.043047 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.043047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4228 % Double Excitation Contribution : 4.5772 % ||T1||/||T2|| : 4.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.852450 | | 1 1 | 2 5 | 46 | | 0.407056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065136 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.052415 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.059074 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.046166 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.059074 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.046166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042789 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= 0.767297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557960 15.182874 2 0.767317 20.879756 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.742590151822228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2906 % Double Excitation Contribution : 4.7094 % ||T1||/||T2|| : 4.4982 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 | 45 | | 0.972736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043800 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.118572 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060241 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.074027 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.074027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195234 Printed all double excitations greater than 0.043402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5601 % Double Excitation Contribution : 3.4399 % ||T1||/||T2|| : 5.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.400333 | | 1 1 | 2 5 | 46 | | 0.878005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.078649 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.043002 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.043002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037094 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558024 15.184600 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.951883285969089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3252 % Double Excitation Contribution : 4.6748 % ||T1||/||T2|| : 4.5157 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 | 45 | | 0.972916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043347 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.118090 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060158 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.073753 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.073753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043243 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.752498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5360803335 14.5874879218 2 0.6458505114 17.5744864078 3 0.7546810458 20.5359158923 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.973826743634191 @@ 1 2 -110.864056565723345 @@ 1 3 -110.755226031353644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8616 % Double Excitation Contribution (+/-): 0.1814 % / 0.9570 % ||T1||/||T2|| : 9.3190 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 | 45 | | 0.990084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046930 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028988 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.021490 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.037261 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.021490 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.037261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5584 % Double Excitation Contribution (+/-): 0.0727 % / 0.3689 % ||T1||/||T2|| : 15.0147 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 | 46 | | 0.987981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.015822 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.015918 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.014702 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.014702 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.014364 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.014356 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.013533 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.014364 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.014356 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.013533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.013291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7468 % Double Excitation Contribution (+/-): 0.3880 % / 0.8652 % ||T1||/||T2|| : 8.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.925726 | | 2 2 | 1 1 | 56 | | -0.202465 | | 3 3 | 1 1 | 61 | | -0.202465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023630 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.026171 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026369 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.031220 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024785 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026369 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.031220 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022389 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= 0.754681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536081 14.587511 2 0.645851 17.574491 3 0.754686 20.536045 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.755221284669403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8616 % Double Excitation Contribution (+/-): 0.1814 % / 0.9570 % ||T1||/||T2|| : 9.3190 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 | 45 | | 0.990084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046930 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028988 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.021490 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.037261 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.021490 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.037261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5584 % Double Excitation Contribution (+/-): 0.0727 % / 0.3689 % ||T1||/||T2|| : 15.0147 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 | 46 | | 0.987981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.015822 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.015918 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.014702 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.014702 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.014364 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.014356 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.013533 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.014364 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.014356 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.013533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.013291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7468 % Double Excitation Contribution (+/-): 0.3880 % / 0.8652 % ||T1||/||T2|| : 8.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.925726 | | 2 2 | 1 1 | 56 | | -0.202465 | | 3 3 | 1 1 | 61 | | -0.202465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023630 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.026171 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026369 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.031220 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024785 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026369 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.031220 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022389 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= 0.645851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536107 14.588218 2 0.645862 17.574790 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.864045391149688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8649 % Double Excitation Contribution (+/-): 0.1808 % / 0.9542 % ||T1||/||T2|| : 9.3327 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 | 45 | | 0.990101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046858 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028943 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.021449 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.037202 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.021449 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.037202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5593 % Double Excitation Contribution (+/-): 0.0725 % / 0.3682 % ||T1||/||T2|| : 15.0309 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 | 46 | | 0.987986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.015792 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.015907 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.014688 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.014688 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.014348 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.014334 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.013519 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.014348 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.014334 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.013519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013277 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536141 14.589148 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.973765725168050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8688 % Double Excitation Contribution (+/-): 0.1803 % / 0.9510 % ||T1||/||T2|| : 9.3488 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 | 45 | | 0.990122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046768 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028894 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.021406 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.037135 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.021406 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.037135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021272 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.789188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4828229883 13.1382818391 2 0.7212703178 19.6267637378 3 0.7875711455 21.4309010317 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.027084088852931 @@ 2 2 -110.788636759284103 @@ 2 3 -110.722335931660837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2434 % Double Excitation Contribution : 4.7566 % ||T1||/||T2|| : 4.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056773 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127813 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063231 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.048354 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.055457 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0146 % Double Excitation Contribution : 4.9854 % ||T1||/||T2|| : 4.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.954733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061677 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098950 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052412 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077435 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048973 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047918 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.050389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution : 3.7317 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.971008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099074 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.046779 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.044183 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.042135 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.043635 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.041359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 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= 0.787571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482823 13.138295 2 0.721269 19.626716 3 0.787573 21.430938 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 -110.722334561942489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2434 % Double Excitation Contribution : 4.7566 % ||T1||/||T2|| : 4.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056773 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127813 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063231 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.048354 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.055457 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0146 % Double Excitation Contribution : 4.9854 % ||T1||/||T2|| : 4.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.954733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061677 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098950 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052412 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077435 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048973 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047918 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.050389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution : 3.7317 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.971008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099074 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.046779 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.044183 | | 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.042135 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.043635 | | 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.041359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 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= 0.721269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482851 13.139052 2 0.721241 19.625957 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.788666388826172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2519 % Double Excitation Contribution : 4.7481 % ||T1||/||T2|| : 4.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056630 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127703 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063203 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.048311 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.055395 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195194 Printed all double excitations greater than 0.043580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0353 % Double Excitation Contribution : 4.9647 % ||T1||/||T2|| : 4.3752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.954847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061450 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098653 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052360 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077157 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048919 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047898 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.050217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044563 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482937 13.141387 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.026969959529268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056074 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127324 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063118 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.048114 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.055182 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.732745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4035004889 10.9798068334 2 0.6916890818 18.8218173587 3 0.7313684681 19.9015483838 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.106406588179766 @@ 2 2 -110.818217995320055 @@ 2 3 -110.778538609044901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.0930 % / 0.5997 % ||T1||/||T2|| : 11.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022569 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.3667 % / 1.1125 % ||T1||/||T2|| : 8.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.955884 | | 2 1 | 2 4 | 17 | | -0.213566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033633 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030538 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028429 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1800 % Double Excitation Contribution (+/-): 0.1392 % / 0.6807 % ||T1||/||T2|| : 10.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.963714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.026546 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.023475 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.023546 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020025 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.019436 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.026521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018110 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= 0.731368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403501 10.979808 2 0.691686 18.821734 3 0.731369 19.901565 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.778537989835698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.0930 % / 0.5997 % ||T1||/||T2|| : 11.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022569 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.3667 % / 1.1125 % ||T1||/||T2|| : 8.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.955884 | | 2 1 | 2 4 | 17 | | -0.213566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033633 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030538 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028429 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1800 % Double Excitation Contribution (+/-): 0.1392 % / 0.6807 % ||T1||/||T2|| : 10.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.963715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.026546 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.023475 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.023546 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020025 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.019436 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.026521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018110 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= 0.691686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403502 10.979852 2 0.691671 18.821328 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.818235969983462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.0930 % / 0.5997 % ||T1||/||T2|| : 11.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022569 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5240 % Double Excitation Contribution (+/-): 0.3658 % / 1.1101 % ||T1||/||T2|| : 8.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.955914 | | 2 1 | 2 4 | 17 | | -0.213535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033567 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030481 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028369 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024298 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403607 10.982704 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403607 10.982704 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.106300128503591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3121 % Double Excitation Contribution (+/-): 0.0924 % / 0.5955 % ||T1||/||T2|| : 12.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036807 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021802 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022466 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016588 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.789188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4828229883 13.1382818391 2 0.7212703178 19.6267637378 3 0.7875711455 21.4309010317 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.027084088852931 @@ 3 2 -110.788636759284088 @@ 3 3 -110.722335931660837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2434 % Double Excitation Contribution : 4.7566 % ||T1||/||T2|| : 4.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056773 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127813 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063231 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052750 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.048354 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.055457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0146 % Double Excitation Contribution : 4.9854 % ||T1||/||T2|| : 4.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.954733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061677 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077435 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048973 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098950 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052412 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047918 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.050389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution : 3.7317 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.971008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099074 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.046779 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.044183 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.043635 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.042135 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.041359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 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= 0.787571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482823 13.138295 2 0.721269 19.626716 3 0.787573 21.430938 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 -110.722334561942489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2434 % Double Excitation Contribution : 4.7566 % ||T1||/||T2|| : 4.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056773 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127813 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063231 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052750 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.048354 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.055457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0146 % Double Excitation Contribution : 4.9854 % ||T1||/||T2|| : 4.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.954733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061677 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077435 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048973 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098950 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052412 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047918 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.050389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution : 3.7317 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.971008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099074 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.046779 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.044183 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.043635 | | 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.042135 | | 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.041359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 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= 0.721269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482851 13.139052 2 0.721241 19.625957 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.788666388826172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2519 % Double Excitation Contribution : 4.7481 % ||T1||/||T2|| : 4.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056630 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127703 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063203 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052686 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.048311 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.055395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195194 Printed all double excitations greater than 0.043580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0353 % Double Excitation Contribution : 4.9647 % ||T1||/||T2|| : 4.3752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.954847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061450 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077157 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048919 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098653 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052360 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047898 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.050217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044563 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482937 13.141387 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.026969959529268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056074 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127324 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063118 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052467 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.048114 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.055182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.732745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4035004889 10.9798068334 2 0.6916890818 18.8218173587 3 0.7313684681 19.9015483838 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.106406588179766 @@ 3 2 -110.818217995320055 @@ 3 3 -110.778538609044901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.0930 % / 0.5997 % ||T1||/||T2|| : 11.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025597 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.3667 % / 1.1125 % ||T1||/||T2|| : 8.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.955884 | | 3 1 | 2 4 | 17 | | -0.213566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033633 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038397 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030538 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1800 % Double Excitation Contribution (+/-): 0.1392 % / 0.6807 % ||T1||/||T2|| : 10.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.963714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.026546 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.023475 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.023546 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.019436 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020025 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.026521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018110 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= 0.731368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403501 10.979808 2 0.691686 18.821734 3 0.731369 19.901565 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.778537989835698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.0930 % / 0.5997 % ||T1||/||T2|| : 11.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025597 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.3667 % / 1.1125 % ||T1||/||T2|| : 8.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.955884 | | 3 1 | 2 4 | 17 | | -0.213566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033633 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038397 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030538 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1800 % Double Excitation Contribution (+/-): 0.1392 % / 0.6807 % ||T1||/||T2|| : 10.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.963715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.026546 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.023475 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.023546 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.019436 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020025 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.026521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018110 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= 0.691686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403502 10.979852 2 0.691671 18.821328 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.818235969983462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.0930 % / 0.5997 % ||T1||/||T2|| : 11.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025597 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5240 % Double Excitation Contribution (+/-): 0.3658 % / 1.1101 % ||T1||/||T2|| : 8.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.955914 | | 3 1 | 2 4 | 17 | | -0.213535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033567 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038330 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030481 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024298 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403607 10.982704 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403607 10.982704 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.106300128503591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3121 % Double Excitation Contribution (+/-): 0.0924 % / 0.5955 % ||T1||/||T2|| : 12.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036807 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021802 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025481 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016588 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 1.123608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8441576391 22.9706978513 2 0.8503383455 23.1388834291 3 1.0533187431 28.6622610136 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.665749438017841 @@ 4 2 -110.659568731573231 @@ 4 3 -110.456588334036553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9553 % Double Excitation Contribution : 9.0447 % ||T1||/||T2|| : 3.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.659943 | | 3 2 | 1 1 | 11 | | 0.659943 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.199469 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.071143 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.071143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190741 Printed all double excitations greater than 0.060149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1694 % Double Excitation Contribution : 3.8306 % ||T1||/||T2|| : 5.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.676336 | | 3 2 | 1 1 | 11 | | 0.676336 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041915 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.049341 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041915 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041915 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.049341 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2526 % Double Excitation Contribution : 91.7474 % ||T1||/||T2|| : 0.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.160139 | | 3 2 | 1 1 | 11 | | 0.160139 | | 4 1 | 1 5 | 9 | | -0.173416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.877755 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.223017 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.223017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.057455 Printed all double excitations greater than 0.191570 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= 1.053319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844262 22.973548 2 0.850339 23.138912 3 1.054883 28.704840 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= 1.054883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844261 22.973502 2 0.850340 23.138926 3 1.054850 28.703916 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.455057526531959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0454 % Double Excitation Contribution : 8.9546 % ||T1||/||T2|| : 3.1886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.660278 | | 3 2 | 1 1 | 11 | | 0.660278 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.197814 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.070819 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.070819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.190835 Printed all double excitations greater than 0.059849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1837 % Double Excitation Contribution : 3.8163 % ||T1||/||T2|| : 5.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.676394 | | 3 2 | 1 1 | 11 | | 0.676394 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041775 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.049185 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041775 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041775 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.049185 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2075 % Double Excitation Contribution : 91.7925 % ||T1||/||T2|| : 0.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.158856 | | 3 2 | 1 1 | 11 | | 0.158856 | | 4 1 | 1 5 | 9 | | -0.174520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.877430 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.223932 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.223932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.057297 Printed all double excitations greater than 0.191617 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= 0.850340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844535 22.980956 2 0.850353 23.139269 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.659554563615202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2810 % Double Excitation Contribution : 8.7190 % ||T1||/||T2|| : 3.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661148 | | 3 2 | 1 1 | 11 | | 0.661148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.193465 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.069937 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.069937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2234 % Double Excitation Contribution : 3.7766 % ||T1||/||T2|| : 5.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.676532 | | 3 2 | 1 1 | 11 | | 0.676532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041416 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.048745 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041416 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041416 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.048745 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038867 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844540 22.981099 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.665367214249116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2810 % Double Excitation Contribution : 8.7190 % ||T1||/||T2|| : 3.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661148 | | 3 2 | 1 1 | 11 | | 0.661148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.193465 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.069937 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.069937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191082 Printed all double excitations greater than 0.059056 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 1.105815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8247314634 22.4420847210 2 0.8381467490 22.8071332119 3 1.0324959754 28.0956446821 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.685175613704388 @@ 4 2 -110.671760328097676 @@ 4 3 -110.477411101708825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.2283 % / 0.8311 % ||T1||/||T2|| : 9.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.677476 | | 3 2 | 1 1 | 11 | | 0.677476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.023910 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.023910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9455 % Double Excitation Contribution (+/-): 0.2733 % / 2.7812 % ||T1||/||T2|| : 5.6337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.677547 | | 3 2 | 1 1 | 11 | | -0.677547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.118240 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.039362 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.039362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3689 % Double Excitation Contribution (+/-): 0.6508 % / 77.9803 % ||T1||/||T2|| : 0.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.314248 | | 3 2 | 1 1 | 11 | | -0.314248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.821065 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.185632 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.185632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.092453 Printed all double excitations greater than 0.177348 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= 1.032496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824719 22.441758 2 0.838287 22.810937 3 1.034158 28.140865 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= 1.034158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824714 22.441614 2 0.838285 22.810906 3 1.034121 28.139868 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.475785909834428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9444 % Double Excitation Contribution (+/-): 0.2274 % / 0.8282 % ||T1||/||T2|| : 9.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.677496 | | 3 2 | 1 1 | 11 | | 0.677496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.023841 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.023841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9834 % Double Excitation Contribution (+/-): 0.2719 % / 2.7446 % ||T1||/||T2|| : 5.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.677683 | | 3 2 | 1 1 | 11 | | -0.677683 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.117067 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.039140 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.039140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0236 % Double Excitation Contribution (+/-): 0.6512 % / 78.3252 % ||T1||/||T2|| : 0.5159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.311712 | | 3 2 | 1 1 | 11 | | -0.311712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.822441 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.186816 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.186816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.091703 Printed all double excitations greater than 0.177737 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= 0.838285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824696 22.441122 2 0.838617 22.819938 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= 0.838617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824696 22.441131 2 0.838618 22.819943 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.671289576013763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.2248 % / 0.8201 % ||T1||/||T2|| : 9.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.677538 | | 3 2 | 1 1 | 11 | | 0.677538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.023637 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.023637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0741 % Double Excitation Contribution (+/-): 0.2685 % / 2.6574 % ||T1||/||T2|| : 5.7600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.677997 | | 3 2 | 1 1 | 11 | | -0.677997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.114227 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.038609 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.038609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197052 Printed all double excitations greater than 0.034211 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824695 22.441080 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.685212536930706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9557 % Double Excitation Contribution (+/-): 0.2246 % / 0.8197 % ||T1||/||T2|| : 9.7344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.677539 | | 3 2 | 1 1 | 11 | | 0.677539 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.023629 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.023629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020438 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.2602137600 Total MP2 energy: -111.4915409180 Total CC2 energy: -111.4924722673 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5625822 | 15.30864 | 123472.512 | 97.41 | | ^1A1 | 2 | 0.7725794 | 21.02296 | 169561.587 | 98.17 | | ^1A1 | 3 | 0.8097871 | 22.03543 | 177727.716 | 97.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5389007 | 14.66423 | 118275.023 | 99.33 | | ^3A1 | 2 | 0.6445025 | 17.53781 | 141451.953 | 99.78 | | ^3A1 | 3 | 0.7535498 | 20.50513 | 165385.058 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4890855 | 13.30869 | 107341.851 | 97.54 | | ^1B1 | 2 | 0.7182342 | 19.54415 | 157634.181 | 96.59 | | ^1B1 | 3 | 0.7929862 | 21.57825 | 174040.360 | 98.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4038596 | 10.98958 | 88636.941 | 99.60 | | ^3B1 | 2 | 0.6892745 | 18.75611 | 151278.274 | 98.90 | | ^3B1 | 3 | 0.7358145 | 20.02253 | 161492.608 | 99.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4890855 | 13.30869 | 107341.851 | 97.54 | | ^1B2 | 2 | 0.7182342 | 19.54415 | 157634.181 | 96.59 | | ^1B2 | 3 | 0.7929862 | 21.57825 | 174040.360 | 98.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4038596 | 10.98958 | 88636.941 | 99.60 | | ^3B2 | 2 | 0.6892745 | 18.75611 | 151278.274 | 98.90 | | ^3B2 | 3 | 0.7358145 | 20.02253 | 161492.608 | 99.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8534552 | 23.22370 | 187311.774 | 97.67 | | ^1A2 | 2 | 0.8559261 | 23.29094 | 187854.074 | 97.27 | | ^1A2 | 3 | 1.1578443 | 31.50655 | 254117.444 | 97.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8271521 | 22.50795 | 181538.901 | 99.30 | | ^3A2 | 2 | 0.8522840 | 23.19183 | 187054.707 | 99.12 | | ^3A2 | 3 | 1.1290852 | 30.72397 | 247805.562 | 99.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.9298901035 2 ^1A1 -110.7198928238 3 ^1A1 -110.6826852041 1 ^3A1 -110.9535716048 2 ^3A1 -110.8479697424 3 ^3A1 -110.7389224884 1 ^1B1 -111.0033868013 2 ^1B1 -110.7742380838 3 ^1B1 -110.6994860334 1 ^3B1 -111.0886126456 2 ^3B1 -110.8031977297 3 ^3B1 -110.7566577988 1 ^1B2 -111.0033868013 2 ^1B2 -110.7742380838 3 ^1B2 -110.6994860334 1 ^3B2 -111.0886126456 2 ^3B2 -110.8031977297 3 ^3B2 -110.7566577988 1 ^1A2 -110.6390170221 2 ^1A2 -110.6365461206 3 ^1A2 -110.3346279881 1 ^3A2 -110.6653201669 2 ^3A2 -110.6401883015 3 ^3A2 -110.3633870390 Total SCF energy: -111.2602137600 Total RSTAR energy: -111.4924722673 Total CCSD energy: -111.5056534330 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5578526 | 15.17994 | 122434.503 | 95.87 | | ^1A1 | 2 | 0.7681839 | 20.90335 | 168596.886 | 96.94 | | ^1A1 | 3 | 0.8083260 | 21.99567 | 177407.043 | 96.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5357623 | 14.57883 | 117586.235 | 98.99 | | ^3A1 | 2 | 0.6455026 | 17.56502 | 141671.443 | 99.60 | | ^3A1 | 3 | 0.7524982 | 20.47652 | 165154.266 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4831001 | 13.14582 | 106028.217 | 95.71 | | ^1B1 | 2 | 0.7200739 | 19.59421 | 158037.962 | 95.97 | | ^1B1 | 3 | 0.7891880 | 21.47490 | 173206.752 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4033354 | 10.97532 | 88521.894 | 99.37 | | ^3B1 | 2 | 0.6903886 | 18.78643 | 151522.774 | 98.79 | | ^3B1 | 3 | 0.7327450 | 19.93901 | 160818.945 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4831001 | 13.14582 | 106028.217 | 95.71 | | ^1B2 | 2 | 0.7200739 | 19.59421 | 158037.962 | 95.97 | | ^1B2 | 3 | 0.7891880 | 21.47490 | 173206.752 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4033354 | 10.97532 | 88521.894 | 99.37 | | ^3B2 | 2 | 0.6903886 | 18.78643 | 151522.774 | 98.79 | | ^3B2 | 3 | 0.7327450 | 19.93901 | 160818.945 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8470332 | 23.04895 | 185902.298 | 93.77 | | ^1A2 | 2 | 0.8503995 | 23.14055 | 186641.125 | 96.78 | | ^1A2 | 3 | 1.1236079 | 30.57493 | 246603.426 | 10.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8241368 | 22.42590 | 180877.109 | 99.11 | | ^3A2 | 2 | 0.8418241 | 22.90720 | 184759.032 | 98.03 | | ^3A2 | 3 | 1.1058151 | 30.09076 | 242698.351 | 11.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.9478007867 2 ^1A1 -110.7374694885 3 ^1A1 -110.6973274611 1 ^3A1 -110.9698911204 2 ^3A1 -110.8601508347 3 ^3A1 -110.7531552215 1 ^1B1 -111.0225533263 2 ^1B1 -110.7855794891 3 ^1B1 -110.7164653953 1 ^3B1 -111.1023180047 2 ^3B1 -110.8152648705 3 ^3B1 -110.7729083962 1 ^1B2 -111.0225533263 2 ^1B2 -110.7855794891 3 ^1B2 -110.7164653953 1 ^3B2 -111.1023180047 2 ^3B2 -110.8152648705 3 ^3B2 -110.7729083962 1 ^1A2 -110.6586202292 2 ^1A2 -110.6552538860 3 ^1A2 -110.3820455403 1 ^3A2 -110.6815166781 2 ^3A2 -110.6638293353 3 ^3A2 -110.3998383707 Total SCF energy: -111.2602137600 Total RSTAR energy: -111.5056534330 Total CC3 energy: -111.5099070771 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5580238 | 15.18460 | 122472.065 | 95.33 | | ^1A1 | 2 | 0.7673169 | 20.87976 | 168406.598 | 96.56 | | ^1A1 | 3 | 0.8092565 | 22.02099 | 177611.281 | 95.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5361414 | 14.58915 | 117669.424 | 98.87 | | ^3A1 | 2 | 0.6458617 | 17.57479 | 141750.254 | 99.56 | | ^3A1 | 3 | 0.7546858 | 20.53605 | 165634.385 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4829371 | 13.14139 | 105992.445 | 95.28 | | ^1B1 | 2 | 0.7212407 | 19.62596 | 158294.033 | 95.04 | | ^1B1 | 3 | 0.7875725 | 21.43094 | 172852.186 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4036069 | 10.98270 | 88581.485 | 99.31 | | ^3B1 | 2 | 0.6916711 | 18.82133 | 151804.260 | 98.52 | | ^3B1 | 3 | 0.7313691 | 19.90157 | 160516.959 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4829371 | 13.14139 | 105992.445 | 95.28 | | ^1B2 | 2 | 0.7212407 | 19.62596 | 158294.033 | 95.04 | | ^1B2 | 3 | 0.7875725 | 21.43094 | 172852.186 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4036069 | 10.98270 | 88581.485 | 99.31 | | ^3B2 | 2 | 0.6916711 | 18.82133 | 151804.260 | 98.52 | | ^3B2 | 3 | 0.7313691 | 19.90157 | 160516.959 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8445399 | 22.98110 | 185355.073 | 91.28 | | ^1A2 | 2 | 0.8503525 | 23.13927 | 186630.803 | 96.22 | | ^1A2 | 3 | 1.0548496 | 28.70392 | 231512.714 | 8.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8246945 | 22.44108 | 180999.529 | 98.96 | | ^3A2 | 2 | 0.8386175 | 22.81994 | 184055.265 | 97.07 | | ^3A2 | 3 | 1.0341212 | 28.13987 | 226963.360 | 21.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.9518832860 2 ^1A1 -110.7425901518 3 ^1A1 -110.7006505297 1 ^3A1 -110.9737657252 2 ^3A1 -110.8640453911 3 ^3A1 -110.7552212847 1 ^1B1 -111.0269699595 2 ^1B1 -110.7886663888 3 ^1B1 -110.7223345619 1 ^3B1 -111.1063001285 2 ^3B1 -110.8182359700 3 ^3B1 -110.7785379898 1 ^1B2 -111.0269699595 2 ^1B2 -110.7886663888 3 ^1B2 -110.7223345619 1 ^3B2 -111.1063001285 2 ^3B2 -110.8182359700 3 ^3B2 -110.7785379898 1 ^1A2 -110.6653672142 2 ^1A2 -110.6595545636 3 ^1A2 -110.4550575265 1 ^3A2 -110.6852125369 2 ^3A2 -110.6712895760 3 ^3A2 -110.4757859098 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1071.981 139.167 Date and time (Linux) : Wed Oct 9 14:39:06 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 53 seconds Total wall time used in DALTON: 2 minutes 19 seconds Date and time (Linux) : Wed Oct 9 14:39:06 2019 Host name : nazare062.cluster