************************************************************************ *************** 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 14:36:53 2019 Host name : nazare065.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 1.900 ******************************************************************* *********** 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 0.81443362 Isotope 1 6 : 0.00000000 0.00000000 -1.08556638 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 -1.0855663788 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.930962 0.000000 1.000000 0.000000 IC 6.930962 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72916.15 MHz ( 2.432221 cm-1) @ Nuclear repulsion energy : 25.263157894737 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 0.00207070 0.00526319 0.01755610 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: 0.08 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 -20.688874 -11.358512 -1.630637 -0.790807 -0.431393 -0.104678 Huckel EWMO eigenvalues for symmetry : 2 -0.743665 -0.279435 Huckel EWMO eigenvalues for symmetry : 3 -0.743665 -0.279435 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:53 2019 Host name : nazare065.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 -112.344327820 2.57D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004379 @ MULPOP C 0.08; O -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.695425431 5.62D-01 -3.51D-01 5 1 1 0 Virial theorem: -V/T = 1.988158 @ MULPOP C -0.01; O 0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.710614950 1.45D-01 -1.52D-02 5 1 1 0 Virial theorem: -V/T = 1.994946 @ MULPOP C -0.06; O 0.06; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.711935778 7.43D-02 -1.32D-03 5 1 1 0 Virial theorem: -V/T = 1.993557 @ MULPOP C -0.02; O 0.02; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.712186466 9.03D-03 -2.51D-04 5 1 1 0 Virial theorem: -V/T = 1.994169 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 6 -112.712192676 1.08D-03 -6.21D-06 5 1 1 0 Virial theorem: -V/T = 1.994115 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 7 -112.712192756 9.17D-05 -7.99D-08 5 1 1 0 Virial theorem: -V/T = 1.994122 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 8 -112.712192756 9.39D-06 -6.21D-10 5 1 1 0 Virial theorem: -V/T = 1.994122 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 9 -112.712192756 1.48D-06 -7.96D-12 5 1 1 0 Virial theorem: -V/T = 1.994122 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 10 -112.712192756 4.56D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.712192756454 4.56D-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 -20.66559075 -11.31783782 -1.61055221 -0.81353108 -0.53095296 0.38627169 0.66356512 1.00565523 1.26660984 1.34579001 1.85973852 2.57747870 2.76493690 2.96418283 4.04750417 6.15678715 2 B1 -0.69323455 0.20786320 0.67745295 1.20265260 1.67632930 3.55538662 3 B2 -0.69323455 0.20786320 0.67745295 1.20265260 1.67632930 3.55538662 4 A2 1.34579001 2.96418283 E(LUMO) : 0.20786320 au (symmetry 2) - E(HOMO) : -0.53095296 au (symmetry 1) ------------------------------------------ gap : 0.73881616 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: -112.712192756454 @ Nuclear repulsion: 25.263157894737 @ Electronic energy: -137.975350651191 @ Final gradient norm: 0.000000455896 Date and time (Linux) : Wed Oct 9 14:36:53 2019 Host name : nazare065.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 -0.0002 1.0010 -0.0297 0.0028 -0.0078 0.0443 0.4538 2 C :s -0.0009 0.0093 0.4657 -0.4814 0.6078 0.1406 2.0046 3 C :s 0.0016 0.0002 -0.1929 0.2108 0.2623 -1.9739 -3.0502 4 C :pz -0.0011 0.0065 0.3626 -0.2327 -0.6635 -0.1144 -0.8311 5 C :pz 0.0010 -0.0021 -0.1553 0.1438 0.1412 -1.7282 0.8303 6 C :dxx 0.0001 -0.0017 -0.0116 0.0043 0.0078 0.0330 0.1604 7 C :dyy 0.0001 -0.0017 -0.0116 0.0043 0.0078 0.0330 0.1604 8 C :dzz -0.0004 0.0000 0.0277 -0.0097 -0.0200 -0.0122 0.1724 9 O :s 1.0009 -0.0010 -0.0155 0.0031 0.0014 -0.0727 -0.0353 10 O :s 0.0063 0.0021 0.8060 0.4661 -0.1147 0.1507 -0.0587 11 O :s -0.0031 -0.0061 -0.1950 0.1555 0.0262 2.0718 0.3507 12 O :pz -0.0031 -0.0021 -0.2890 0.7932 0.2791 -0.0115 0.2035 13 O :pz 0.0020 0.0032 0.1223 -0.1015 -0.0353 -0.4580 -0.3298 14 O :dxx -0.0009 -0.0001 -0.0046 0.0061 0.0046 -0.0317 -0.0079 15 O :dyy -0.0009 -0.0001 -0.0046 0.0061 0.0046 -0.0317 -0.0079 16 O :dzz -0.0002 0.0006 0.0204 -0.0186 -0.0114 0.0019 0.0034 Orbital 8 9 10 11 12 13 14 1 C :s 0.5864 0.2789 -0.0000 -0.3401 0.0459 -0.0723 0.0000 2 C :s 2.1973 1.3317 -0.0000 -1.3944 -1.3332 1.1557 0.0000 3 C :s -0.9539 -1.4847 -0.0000 -1.4355 0.2439 0.1914 -0.0000 4 C :pz 0.6434 1.0352 0.0000 -0.7434 -0.5045 -1.3892 0.0000 5 C :pz -0.1292 -1.1265 -0.0000 -1.0681 0.3420 0.2226 0.0000 6 C :dxx -0.0050 0.2501 0.4867 0.1424 0.7027 -0.4359 0.1535 7 C :dyy -0.0050 0.2501 -0.4867 0.1424 0.7027 -0.4359 -0.1535 8 C :dzz 0.1817 -0.3720 0.0000 -0.1659 -0.0565 -1.2721 -0.0000 9 O :s -0.0308 -0.0002 -0.0000 -0.7308 0.5623 0.4414 0.0000 10 O :s -0.3045 -0.3418 -0.0000 -2.8028 2.2115 1.6274 0.0000 11 O :s -0.8144 0.6707 0.0000 6.3230 -2.5415 -0.0531 -0.0000 12 O :pz -0.7182 0.5670 0.0000 -0.5410 -1.0408 -0.9830 -0.0000 13 O :pz 2.0803 -0.0160 -0.0000 -0.6997 1.3590 0.0731 0.0000 14 O :dxx -0.0306 -0.0375 0.0529 -0.0917 0.1058 0.0613 -0.5076 15 O :dyy -0.0306 -0.0375 -0.0529 -0.0917 0.1058 0.0613 0.5076 16 O :dzz -0.0097 0.0759 -0.0000 -0.2394 0.0012 0.0070 0.0000 Orbital 15 1 C :s 0.9218 2 C :s 3.5463 3 C :s -1.0385 4 C :pz 2.0444 5 C :pz -0.5214 6 C :dxx -0.1552 7 C :dyy -0.1552 8 C :dzz 0.1808 9 O :s 0.1583 10 O :s 0.4659 11 O :s -2.8759 12 O :pz 0.7578 13 O :pz 0.9559 14 O :dxx 0.3799 15 O :dyy 0.3799 16 O :dzz -0.7313 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.4796 -0.5822 1.5550 0.1629 0.0099 0.7243 2 C :px -0.1149 -0.6207 -1.6585 -0.8127 0.2269 -0.0943 3 C :dxz 0.0669 0.0051 0.0157 -0.4037 1.0783 0.7696 4 O :px 0.7993 0.5108 -0.0263 -1.2230 -0.7955 -0.1703 5 O :px -0.0467 0.3463 -0.0944 2.0528 0.1628 -0.5130 6 O :dxz -0.0358 0.0063 -0.0645 0.0077 -0.0828 1.1973 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.4796 -0.5822 1.5550 0.1629 0.0099 0.7243 2 C :py -0.1149 -0.6207 -1.6585 -0.8127 0.2269 -0.0943 3 C :dyz 0.0669 0.0051 0.0157 -0.4037 1.0783 0.7696 4 O :py 0.7993 0.5108 -0.0263 -1.2230 -0.7955 -0.1703 5 O :py -0.0467 0.3463 -0.0944 2.0528 0.1628 -0.5130 6 O :dyz -0.0358 0.0063 -0.0645 0.0077 -0.0828 1.1973 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9734 -0.3071 2 O :dxy -0.1058 1.0152 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 14:36:53 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.9891758639488017 Iter. 1: Coupled cluster CC2 energy : -112.9889581135627594 Iter. 2: Coupled cluster CC2 energy : -112.9922974635868940 Iter. 3: Coupled cluster CC2 energy : -112.9930447085156260 Iter. 4: Coupled cluster CC2 energy : -112.9929945450834339 Iter. 5: Coupled cluster CC2 energy : -112.9929906224401890 Iter. 6: Coupled cluster CC2 energy : -112.9929918098638950 Iter. 7: Coupled cluster CC2 energy : -112.9929916851148448 Iter. 8: Coupled cluster CC2 energy : -112.9929916426545020 Iter. 9: Coupled cluster CC2 energy : -112.9929916490243755 CC2 energy converged to within 0.10D-07 is -112.992991649024 Final 2-norm of the CC vector function: 3.24694057D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7121927565 Total MP2 energy: -112.9891758639 Total CC2 energy: -112.9929916490 +--------------------------------------------+ ! 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. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5003492850 13.6151966338 2 0.5852375261 15.9251231780 3 0.6599620185 17.9584800491 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.492642364007139 @@ 1 2 -112.407754122881826 @@ 1 3 -112.333029630535094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6189 % Double Excitation Contribution : 2.3811 % ||T1||/||T2|| : 6.4029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.687011 | | 3 3 | 1 1 | 61 | | 0.687011 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.054878 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.054878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6707 % Double Excitation Contribution : 3.3293 % ||T1||/||T2|| : 5.3886 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 | | 0.921120 | | 2 2 | 1 1 | 56 | | 0.237857 | | 3 3 | 1 1 | 61 | | 0.237857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.086239 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.059205 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.046428 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.059205 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.046428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9585 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 5 | 45 | | -0.330231 | | 2 2 | 1 1 | 56 | | 0.620549 | | 3 3 | 1 1 | 61 | | 0.620549 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.060323 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.098363 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.060323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 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. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4208064822 11.4507268655 2 0.4570134438 12.4359684097 3 0.5573258583 15.1656080611 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.572185166814009 @@ 1 2 -112.535978205176562 @@ 1 3 -112.435665790695666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3576 % Double Excitation Contribution (+/-): 0.3004 % / 0.3420 % ||T1||/||T2|| : 12.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.683646 | | 3 3 | 1 1 | 61 | | 0.683646 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.035796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.1655 % / 0.5597 % ||T1||/||T2|| : 11.7006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.687934 | | 3 3 | 1 1 | 61 | | -0.687934 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.042430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0997 % Double Excitation Contribution (+/-): 0.2457 % / 0.6546 % ||T1||/||T2|| : 10.4919 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 | | 0.987960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032407 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027294 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024162 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027294 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018976 ******************************************************************************* -------------------------- 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. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3793275703 10.3220282581 2 0.5837788208 15.8854297871 3 0.7516059542 20.4522383956 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.613664078678838 @@ 2 2 -112.409212828199074 @@ 2 3 -112.241385694774507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8260 % Double Excitation Contribution : 3.1740 % ||T1||/||T2|| : 5.5232 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 | | 0.954926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.050165 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.040208 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.040899 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045282 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.065872 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5235 % Double Excitation Contribution : 5.4765 % ||T1||/||T2|| : 4.1545 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 | | 0.942333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.111900 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094017 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.066493 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.050933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7676 % Double Excitation Contribution : 3.2324 % ||T1||/||T2|| : 5.4715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.974288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.081702 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.050285 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.066060 | | 2 1 1 1 | 1 1 4 5 | 16 45 | 1688 | -0.042198 | | 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.038180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 ******************************************************************************* -------------------------- 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. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2816988810 7.6654164832 2 0.5265547462 14.3282835058 3 0.7247422200 19.7212390010 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.711292767993442 @@ 2 2 -112.466436902848542 @@ 2 3 -112.268249429047700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4235 % Double Excitation Contribution (+/-): 0.1483 % / 0.4282 % ||T1||/||T2|| : 13.1325 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 | | 0.974621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019463 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.015700 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.024969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5031 % Double Excitation Contribution (+/-): 0.4460 % / 1.0509 % ||T1||/||T2|| : 8.1119 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 | | 0.970071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041640 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039319 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0757 % Double Excitation Contribution (+/-): 0.2598 % / 0.6645 % ||T1||/||T2|| : 10.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.957281 | | 2 1 | 2 5 | 22 | | 0.230248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.035123 | | 2 1 1 1 | 1 1 3 5 | 11 45 | (-) 1683 | 0.021578 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | 0.026553 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.031418 | | 2 1 1 1 | 1 1 4 5 | 16 45 | (-) 1688 | 0.020297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019228 ******************************************************************************* -------------------------- 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. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3793275703 10.3220282581 2 0.5837788208 15.8854297871 3 0.7516059542 20.4522383956 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.613664078678838 @@ 3 2 -112.409212828199074 @@ 3 3 -112.241385694774507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8260 % Double Excitation Contribution : 3.1740 % ||T1||/||T2|| : 5.5232 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 | | 0.954926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.040208 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.050165 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.040899 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045282 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049986 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.065872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5235 % Double Excitation Contribution : 5.4765 % ||T1||/||T2|| : 4.1545 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 | | 0.942333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094017 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.111900 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.050933 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.066493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7676 % Double Excitation Contribution : 3.2324 % ||T1||/||T2|| : 5.4715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.974288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.038180 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.066060 | | 4 1 2 1 | 2 4 1 5 | 27 48 | 1813 | -0.042198 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.081702 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.050285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 ******************************************************************************* -------------------------- 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. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2816988810 7.6654164832 2 0.5265547462 14.3282835058 3 0.7247422200 19.7212390010 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.711292767993442 @@ 3 2 -112.466436902848542 @@ 3 3 -112.268249429047700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4235 % Double Excitation Contribution (+/-): 0.1483 % / 0.4282 % ||T1||/||T2|| : 13.1325 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 | | 0.974621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019463 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.024969 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.015700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5031 % Double Excitation Contribution (+/-): 0.4460 % / 1.0509 % ||T1||/||T2|| : 8.1119 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 | | 0.970071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048197 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041640 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0757 % Double Excitation Contribution (+/-): 0.2598 % / 0.6645 % ||T1||/||T2|| : 10.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.957281 | | 3 1 | 2 5 | 22 | | 0.230248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.031418 | | 4 1 2 1 | 2 4 1 5 | 27 48 | (-) 1813 | 0.020297 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.035123 | | 1 1 3 1 | 5 4 1 5 | 32 48 | (-) 1818 | 0.021578 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | -0.026553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019228 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4889050143 13.3037821853 2 0.5003483508 13.6151712121 3 0.9465928694 25.7581022587 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.504086634761791 @@ 4 2 -112.492643298236217 @@ 4 3 -112.046398779659640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3728 % Double Excitation Contribution : 2.6272 % ||T1||/||T2|| : 6.0880 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 | | 0.684418 | | 3 2 | 1 1 | 11 | | -0.684417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.048763 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.048763 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.048765 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.048764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8212 % Double Excitation Contribution : 3.1788 % ||T1||/||T2|| : 5.5189 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 | | 0.684185 | | 3 2 | 1 1 | 11 | | 0.684215 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.036977 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057335 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051970 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.051967 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1738 % Double Excitation Contribution : 4.8262 % ||T1||/||T2|| : 4.4408 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 | | 0.680304 | | 3 2 | 2 1 | 12 | | 0.680291 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.073657 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.072336 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.072337 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.073658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195114 Printed all double excitations greater than 0.043937 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4570121775 12.4359339504 2 0.4863741756 13.2349145617 3 0.9371501642 25.5011531798 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.535979471529714 @@ 4 2 -112.506617473437416 @@ 4 3 -112.055841484849367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2748 % Double Excitation Contribution (+/-): 0.1655 % / 0.5597 % ||T1||/||T2|| : 11.7004 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 | | 0.687941 | | 3 2 | 1 1 | 11 | | 0.687928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022549 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019879 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019879 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0754 % Double Excitation Contribution (+/-): 0.1916 % / 0.7330 % ||T1||/||T2|| : 10.3514 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 | | 0.690298 | | 3 2 | 1 1 | 11 | | -0.690294 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027235 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.021826 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.021826 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6499 % Double Excitation Contribution (+/-): 0.2944 % / 1.0556 % ||T1||/||T2|| : 8.5481 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 | | 0.689902 | | 3 2 | 2 1 | 12 | | 0.689950 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.034602 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.033905 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.033902 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.034598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023239 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 : -112.9929916490243755 Iter. 1: Coupled cluster CCSD energy : -112.9927581423337699 Iter. 2: Coupled cluster CCSD energy : -112.9990164895954052 Iter. 3: Coupled cluster CCSD energy : -112.9995026420977382 Iter. 4: Coupled cluster CCSD energy : -112.9995378879666106 Iter. 5: Coupled cluster CCSD energy : -112.9995603677200364 Iter. 6: Coupled cluster CCSD energy : -112.9995575997632926 Iter. 7: Coupled cluster CCSD energy : -112.9995575945574728 CCSD energy converged to within 0.10D-07 is -112.999557594557 Final 2-norm of the CC vector function: 1.72474459D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7121927565 Total RSTAR energy: -112.9929916490 Total CCSD energy: -112.9995575946 +--------------------------------------------+ ! 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 0.4867015147 13.2438219126 2 0.5827243530 15.8567362581 3 0.6629120175 18.0387536058 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.512856079837960 @@ 1 2 -112.416833241554130 @@ 1 3 -112.336645577048401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4926 % Double Excitation Contribution : 4.5074 % ||T1||/||T2|| : 4.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.678053 | | 3 3 | 1 1 | 61 | | 0.678053 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.075831 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.075831 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.057625 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.057625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5158 % Double Excitation Contribution : 5.4842 % ||T1||/||T2|| : 4.1514 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 | | 0.919295 | | 2 2 | 1 1 | 56 | | 0.218610 | | 3 3 | 1 1 | 61 | | 0.218610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.110574 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.076655 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062433 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.076655 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3671 % Double Excitation Contribution : 5.6329 % ||T1||/||T2|| : 4.0930 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 | | -0.289834 | | 2 2 | 1 1 | 56 | | 0.619617 | | 3 3 | 1 1 | 61 | | 0.619617 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.072870 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.083923 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072870 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.064398 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.194285 Printed all double excitations greater than 0.047467 -------------------------- 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 0.4117875431 11.2053090484 2 0.4496745001 12.2362655927 3 0.5548022281 15.0969365893 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.587770051448985 @@ 1 2 -112.549883094416856 @@ 1 3 -112.444755366460384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2056 % Double Excitation Contribution (+/-): 0.3361 % / 0.4582 % ||T1||/||T2|| : 11.1754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.682624 | | 3 3 | 1 1 | 61 | | 0.682624 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.039118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0522 % Double Excitation Contribution (+/-): 0.1375 % / 0.8103 % ||T1||/||T2|| : 10.2229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.686317 | | 3 3 | 1 1 | 61 | | -0.686317 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.052018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5678 % Double Excitation Contribution (+/-): 0.2021 % / 1.2301 % ||T1||/||T2|| : 8.2961 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 | | 0.986317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.041833 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.038133 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.032917 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038133 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.032917 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.029086 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.029086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023935 ******************************************************************************* -------------------------- 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 0.3756925046 10.2231130883 2 0.5814417348 15.8218344419 3 0.7448726546 20.2690159926 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.623865089927378 @@ 2 2 -112.418115859735735 @@ 2 3 -112.254684939928310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6886 % Double Excitation Contribution : 5.3114 % ||T1||/||T2|| : 4.2222 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 | | 0.947364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057390 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.050411 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057816 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.108632 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064633 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.050060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194616 Printed all double excitations greater than 0.046093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2988 % Double Excitation Contribution : 8.7012 % ||T1||/||T2|| : 3.2392 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 | | 0.929800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.121753 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087078 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.141093 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.075754 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.068424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9416 % Double Excitation Contribution : 5.0584 % ||T1||/||T2|| : 4.3323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.963737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075311 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.093857 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.055801 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.061932 | | 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.048396 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.053915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044982 ******************************************************************************* -------------------------- 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 0.2815224556 7.6606157024 2 0.5273564657 14.3500994027 3 0.7175823237 19.5264083120 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.718035138980781 @@ 2 2 -112.472201128896316 @@ 2 3 -112.281975270874938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1330 % Double Excitation Contribution (+/-): 0.1384 % / 0.7286 % ||T1||/||T2|| : 10.6931 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 | | 0.972849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026476 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037311 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.026530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3496 % Double Excitation Contribution (+/-): 0.3255 % / 1.3249 % ||T1||/||T2|| : 7.7197 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 | | 0.967364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042037 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032813 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.049662 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.031775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4363 % Double Excitation Contribution (+/-): 0.2409 % / 1.3228 % ||T1||/||T2|| : 7.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.961621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.036769 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.043417 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.031458 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025009 ******************************************************************************* -------------------------- 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 0.3756925046 10.2231130883 2 0.5814417348 15.8218344419 3 0.7448726546 20.2690159926 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.623865089927378 @@ 3 2 -112.418115859735735 @@ 3 3 -112.254684939928310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6886 % Double Excitation Contribution : 5.3114 % ||T1||/||T2|| : 4.2222 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 | | 0.947364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057390 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.050411 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057816 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064633 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.108632 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.050060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194616 Printed all double excitations greater than 0.046093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2988 % Double Excitation Contribution : 8.7012 % ||T1||/||T2|| : 3.2392 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 | | 0.929800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087078 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.121753 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.075754 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.141093 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.068424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9416 % Double Excitation Contribution : 5.0584 % ||T1||/||T2|| : 4.3323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.963737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075311 | | 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.048396 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.061932 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.093857 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.055801 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.053915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044982 ******************************************************************************* -------------------------- 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 0.2815224556 7.6606157024 2 0.5273564657 14.3500994027 3 0.7175823237 19.5264083120 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.718035138980781 @@ 3 2 -112.472201128896316 @@ 3 3 -112.281975270874938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1330 % Double Excitation Contribution (+/-): 0.1384 % / 0.7286 % ||T1||/||T2|| : 10.6931 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 | | 0.972849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026476 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037311 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.026530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3496 % Double Excitation Contribution (+/-): 0.3255 % / 1.3249 % ||T1||/||T2|| : 7.7197 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 | | 0.967364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.049662 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042037 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.031775 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4363 % Double Excitation Contribution (+/-): 0.2409 % / 1.3228 % ||T1||/||T2|| : 7.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.961621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.036769 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.031458 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.043484 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.043417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025009 ******************************************************************************* -------------------------- 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 0.4819978471 13.1158286064 2 0.4867014890 13.2438212137 3 0.8401138932 22.8606619267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.517559747434632 @@ 4 2 -112.512856105521450 @@ 4 3 -112.159443701405181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0952 % Double Excitation Contribution : 3.9048 % ||T1||/||T2|| : 4.9608 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 | | 0.678862 | | 3 2 | 1 1 | 11 | | -0.678862 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.063678 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.063678 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.063678 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.063678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6313 % Double Excitation Contribution : 6.3687 % ||T1||/||T2|| : 3.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.671412 | | 3 2 | 1 1 | 11 | | 0.671412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.114116 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.079724 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.070464 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.070464 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.079724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193527 Printed all double excitations greater than 0.050473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1917 % Double Excitation Contribution : 97.8083 % ||T1||/||T2|| : 0.1497 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 | | 0.060215 | | 3 2 | 1 1 | 11 | | 0.060215 | | 4 1 | 1 4 | 7 | | 0.039000 | | 4 1 | 1 5 | 9 | | 0.113075 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.298411 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.298411 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.827903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.029609 Printed all double excitations greater than 0.197796 ******************************************************************************* -------------------------- 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 0.4496745438 12.2362667821 2 0.4730718145 12.8729389021 3 0.7993222340 21.7506644175 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.549883050709553 @@ 4 2 -112.526485780099335 @@ 4 3 -112.200235360536013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0522 % Double Excitation Contribution (+/-): 0.1375 % / 0.8102 % ||T1||/||T2|| : 10.2229 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 | | 0.686316 | | 3 2 | 1 1 | 11 | | 0.686316 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.029688 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022330 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022330 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.029688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3346 % Double Excitation Contribution (+/-): 0.1593 % / 1.5062 % ||T1||/||T2|| : 7.6841 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 | | 0.686600 | | 3 2 | 1 1 | 11 | | -0.686600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.059472 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037773 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.037773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8878 % Double Excitation Contribution (+/-): 6.7671 % / 90.3451 % ||T1||/||T2|| : 0.1724 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 | | 0.116100 | | 3 2 | 1 1 | 11 | | -0.116100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.307861 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.237169 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.307862 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.774489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.033987 Printed all double excitations greater than 0.197091 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 : -112.9995575945574728 Iter. 1: Coupled cluster CC3 energy : -113.0083938557131660 Iter. 2: Coupled cluster CC3 energy : -113.0080289830706306 Iter. 3: Coupled cluster CC3 energy : -113.0083292363782164 Iter. 4: Coupled cluster CC3 energy : -113.0083825693660913 Iter. 5: Coupled cluster CC3 energy : -113.0083790868246183 Iter. 6: Coupled cluster CC3 energy : -113.0083802132230915 Iter. 7: Coupled cluster CC3 energy : -113.0083802966220077 Iter. 8: Coupled cluster CC3 energy : -113.0083803093970545 Iter. 9: Coupled cluster CC3 energy : -113.0083803125151576 CC3 energy converged to within 0.10D-07 is -113.008380312515 Final 2-norm of the CC vector function: 1.89495402D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7121927565 Total RSTAR energy: -112.9995575946 Total CC3 energy: -113.0083803125 +--------------------------------------------+ ! 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= 0.662912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4849538142 13.1962645616 2 0.5777403005 15.7211132911 3 0.6573784950 17.8881787982 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.523426498338438 @@ 1 2 -112.430640011993589 @@ 1 3 -112.351001817536400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6549 % Double Excitation Contribution : 5.3451 % ||T1||/||T2|| : 4.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675308 | | 3 3 | 1 1 | 61 | | 0.675308 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082846 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082846 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070505 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5573 % Double Excitation Contribution : 6.4427 % ||T1||/||T2|| : 3.8107 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 | | 0.918809 | | 2 2 | 1 1 | 56 | | 0.208901 | | 3 3 | 1 1 | 61 | | 0.208901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116701 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085585 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.068012 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085585 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.068012 | | 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050916 | | 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193450 Printed all double excitations greater than 0.050765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6040 % Double Excitation Contribution : 7.3960 % ||T1||/||T2|| : 3.5385 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 | | -0.293772 | | 2 2 | 1 1 | 56 | | 0.614206 | | 3 3 | 1 1 | 61 | | 0.614206 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.084057 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.099476 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084057 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084620 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054391 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= 0.657378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484961 13.196448 2 0.577755 15.721511 3 0.657378 17.888163 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 -112.351002393160528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6549 % Double Excitation Contribution : 5.3451 % ||T1||/||T2|| : 4.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675308 | | 3 3 | 1 1 | 61 | | 0.675308 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082846 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082846 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070505 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5574 % Double Excitation Contribution : 6.4426 % ||T1||/||T2|| : 3.8107 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 | | 0.918789 | | 2 2 | 1 1 | 56 | | 0.208944 | | 3 3 | 1 1 | 61 | | 0.208944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116699 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085584 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.068011 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085584 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.068011 | | 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050915 | | 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193450 Printed all double excitations greater than 0.050765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6067 % Double Excitation Contribution : 7.3933 % ||T1||/||T2|| : 3.5392 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 | | -0.293799 | | 2 2 | 1 1 | 56 | | 0.614211 | | 3 3 | 1 1 | 61 | | 0.614211 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.084036 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.099434 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084036 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084607 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054381 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= 0.577755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485129 13.201041 2 0.577991 15.727926 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= 0.577991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485129 13.201034 2 0.577990 15.727910 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.430390235902209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6881 % Double Excitation Contribution : 5.3119 % ||T1||/||T2|| : 4.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675424 | | 3 3 | 1 1 | 61 | | 0.675424 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082556 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082556 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070014 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194616 Printed all double excitations greater than 0.046095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5863 % Double Excitation Contribution : 6.4137 % ||T1||/||T2|| : 3.8199 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 | | 0.918646 | | 2 2 | 1 1 | 56 | | 0.209587 | | 3 3 | 1 1 | 61 | | 0.209587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116496 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085337 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.067843 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085337 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.067843 | | 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050692 | | 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193480 Printed all double excitations greater than 0.050650 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485309 13.205933 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485309 13.205928 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.523071383822156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7222 % Double Excitation Contribution : 5.2778 % ||T1||/||T2|| : 4.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675542 | | 3 3 | 1 1 | 61 | | 0.675542 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082272 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082272 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069481 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.069481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045947 -------------------------- 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= 0.554802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4138488399 11.2613997882 2 0.4506481904 12.2627610532 3 0.5496373670 14.9563935696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.594531472586240 @@ 1 2 -112.557732122088510 @@ 1 3 -112.458742945514885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0920 % Double Excitation Contribution (+/-): 0.4096 % / 0.4985 % ||T1||/||T2|| : 10.4464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.682706 | | 3 3 | 1 1 | 61 | | 0.682706 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.045195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9072 % Double Excitation Contribution (+/-): 0.1487 % / 0.9441 % ||T1||/||T2|| : 9.5135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.686072 | | 3 3 | 1 1 | 61 | | -0.686072 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.059126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3244 % Double Excitation Contribution (+/-): 0.2268 % / 1.4488 % ||T1||/||T2|| : 7.6602 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 | | 0.985306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043615 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042151 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035490 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.042151 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035490 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.033368 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.033368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025889 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= 0.549637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413845 11.261299 2 0.450646 12.262714 3 0.549648 14.956678 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.458732491302783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0920 % Double Excitation Contribution (+/-): 0.4096 % / 0.4985 % ||T1||/||T2|| : 10.4464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.682706 | | 3 3 | 1 1 | 61 | | 0.682706 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.045195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9072 % Double Excitation Contribution (+/-): 0.1487 % / 0.9441 % ||T1||/||T2|| : 9.5135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.686072 | | 3 3 | 1 1 | 61 | | -0.686072 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.059126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3244 % Double Excitation Contribution (+/-): 0.2268 % / 1.4488 % ||T1||/||T2|| : 7.6602 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 | | 0.985306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043615 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042151 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035490 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.042151 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035490 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.033368 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.033368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025889 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= 0.450646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413853 11.261512 2 0.450708 12.264389 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.557672292183469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0969 % Double Excitation Contribution (+/-): 0.4057 % / 0.4974 % ||T1||/||T2|| : 10.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.682714 | | 3 3 | 1 1 | 61 | | 0.682714 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.044865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9133 % Double Excitation Contribution (+/-): 0.1483 % / 0.9384 % ||T1||/||T2|| : 9.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.686089 | | 3 3 | 1 1 | 61 | | -0.686089 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.058796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020849 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413860 11.261709 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.594520103335768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.4047 % / 0.4970 % ||T1||/||T2|| : 10.4835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.682716 | | 3 3 | 1 1 | 61 | | 0.682716 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.044786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018991 ******************************************************************************* -------------------------- 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= 0.744873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3718223042 10.1177995784 2 0.5777859317 15.7223549799 3 0.7432629259 20.2252130448 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.636558008277902 @@ 2 2 -112.430594380768440 @@ 2 3 -112.265117386646082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6510 % Double Excitation Contribution : 6.3490 % ||T1||/||T2|| : 3.8406 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 | | 0.944131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064327 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053430 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123579 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074433 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193547 Printed all double excitations greater than 0.050395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2692 % Double Excitation Contribution : 12.7308 % ||T1||/||T2|| : 2.6182 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 | | 0.910292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.156008 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.116145 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175827 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.096073 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.088854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.186836 Printed all double excitations greater than 0.071361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0294 % Double Excitation Contribution : 6.9706 % ||T1||/||T2|| : 3.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.953147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.104956 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.057342 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.070737 | | 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.055361 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.093974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052804 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= 0.743263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371827 10.117925 2 0.577787 15.722387 3 0.743264 20.225249 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 -112.265116050808658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6510 % Double Excitation Contribution : 6.3490 % ||T1||/||T2|| : 3.8406 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 | | 0.944130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064328 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053429 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123577 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074432 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193547 Printed all double excitations greater than 0.050394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2691 % Double Excitation Contribution : 12.7309 % ||T1||/||T2|| : 2.6182 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 | | 0.910290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.156007 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.116144 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175829 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.096074 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.088855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.186836 Printed all double excitations greater than 0.071361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0294 % Double Excitation Contribution : 6.9706 % ||T1||/||T2|| : 3.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.953147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.104956 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.057342 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.070737 | | 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.055361 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.093974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052804 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= 0.577787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372308 10.131007 2 0.578036 15.729160 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= 0.578036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372307 10.130990 2 0.578036 15.729156 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.430344455809333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7044 % Double Excitation Contribution : 6.2956 % ||T1||/||T2|| : 3.8580 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 | | 0.944247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063924 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050474 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053307 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060159 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.122927 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074031 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193602 Printed all double excitations greater than 0.050182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5604 % Double Excitation Contribution : 12.4396 % ||T1||/||T2|| : 2.6531 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 | | 0.911689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.153308 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.113669 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.173927 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.094755 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.087885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.187147 Printed all double excitations greater than 0.070540 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372829 10.145187 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372828 10.145157 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.635552650741445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7638 % Double Excitation Contribution : 6.2362 % ||T1||/||T2|| : 3.8775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.944395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063463 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050003 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053160 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060059 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.122206 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073600 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.057745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193663 Printed all double excitations greater than 0.049945 ******************************************************************************* -------------------------- 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= 0.717582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2783129270 7.5732799885 2 0.5279351562 14.3658463744 3 0.7085629236 19.2809779502 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.730067385466256 @@ 2 2 -112.480445156275579 @@ 2 3 -112.299817388946806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9759 % Double Excitation Contribution (+/-): 0.1617 % / 0.8623 % ||T1||/||T2|| : 9.8310 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 | | 0.973005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027862 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021613 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043562 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6468 % Double Excitation Contribution (+/-): 0.4689 % / 1.8843 % ||T1||/||T2|| : 6.4416 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 | | 0.963370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.053442 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.043874 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.064698 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5282 % Double Excitation Contribution (+/-): 7.0582 % / 36.4136 % ||T1||/||T2|| : 1.1403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.672419 | | 2 1 | 2 5 | 22 | | 0.284442 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.344588 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.249853 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.437722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.150370 Printed all double excitations greater than 0.131866 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= 0.708563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278335 7.573886 2 0.527934 14.365823 3 0.708682 19.284221 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= 0.708682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278335 7.573879 2 0.527935 14.365838 3 0.708681 19.284198 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.299699059181663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9761 % Double Excitation Contribution (+/-): 0.1617 % / 0.8623 % ||T1||/||T2|| : 9.8317 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 | | 0.973004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027861 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021605 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043561 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6494 % Double Excitation Contribution (+/-): 0.4683 % / 1.8823 % ||T1||/||T2|| : 6.4454 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 | | 0.963386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.053400 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.043830 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.064644 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.1226 % Double Excitation Contribution (+/-): 6.9614 % / 35.9160 % ||T1||/||T2|| : 1.1542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.676664 | | 2 1 | 2 5 | 22 | | 0.285108 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.342414 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.248080 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.434407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.151159 Printed all double excitations greater than 0.130962 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= 0.527935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278838 7.587558 2 0.527904 14.365004 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.480476098416005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9840 % Double Excitation Contribution (+/-): 0.1606 % / 0.8554 % ||T1||/||T2|| : 9.8704 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 | | 0.972988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027793 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021489 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043278 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7106 % Double Excitation Contribution (+/-): 0.4546 % / 1.8348 % ||T1||/||T2|| : 6.5330 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 | | 0.963741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052362 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042760 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063357 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.041449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030261 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279423 7.603494 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279422 7.603468 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.728957999088578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9937 % Double Excitation Contribution (+/-): 0.1594 % / 0.8470 % ||T1||/||T2|| : 9.9181 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 | | 0.972964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027728 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021340 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.042935 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.030879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020063 ******************************************************************************* -------------------------- 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= 0.744873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3718223042 10.1177995784 2 0.5777859317 15.7223549799 3 0.7432629259 20.2252130448 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.636558008277902 @@ 3 2 -112.430594380768426 @@ 3 3 -112.265117386646082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6510 % Double Excitation Contribution : 6.3490 % ||T1||/||T2|| : 3.8406 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 | | 0.944131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064327 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053430 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074433 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123579 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193547 Printed all double excitations greater than 0.050395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2692 % Double Excitation Contribution : 12.7308 % ||T1||/||T2|| : 2.6182 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 | | 0.910292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.116145 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.156008 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.096073 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.175827 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.088854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.186836 Printed all double excitations greater than 0.071361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0294 % Double Excitation Contribution : 6.9706 % ||T1||/||T2|| : 3.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.953147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 | | 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.055361 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.070737 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.104956 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.057342 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.093974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052804 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= 0.743263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371827 10.117925 2 0.577787 15.722387 3 0.743264 20.225249 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 -112.265116050808658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6510 % Double Excitation Contribution : 6.3490 % ||T1||/||T2|| : 3.8406 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 | | 0.944130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064328 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053429 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074432 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123577 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193547 Printed all double excitations greater than 0.050394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2691 % Double Excitation Contribution : 12.7309 % ||T1||/||T2|| : 2.6182 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 | | 0.910290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.116144 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.156007 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.096074 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.175829 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.088855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.186836 Printed all double excitations greater than 0.071361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0294 % Double Excitation Contribution : 6.9706 % ||T1||/||T2|| : 3.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.953147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 | | 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.055361 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.070737 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.104956 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.057342 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.093974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052804 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= 0.577787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372308 10.131007 2 0.578036 15.729160 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= 0.578036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372307 10.130990 2 0.578036 15.729156 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.430344455809333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7044 % Double Excitation Contribution : 6.2956 % ||T1||/||T2|| : 3.8580 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 | | 0.944247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063924 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050474 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053307 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060159 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074031 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.122927 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193602 Printed all double excitations greater than 0.050182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5604 % Double Excitation Contribution : 12.4396 % ||T1||/||T2|| : 2.6531 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 | | 0.911689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.113669 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.153308 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.094755 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.173927 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.087885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.187147 Printed all double excitations greater than 0.070540 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372829 10.145187 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372828 10.145157 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.635552650741445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7638 % Double Excitation Contribution : 6.2362 % ||T1||/||T2|| : 3.8775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.944395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063463 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050003 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053160 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060059 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073600 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.122206 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.057745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193663 Printed all double excitations greater than 0.049945 ******************************************************************************* -------------------------- 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= 0.717582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2783129270 7.5732799885 2 0.5279351562 14.3658463744 3 0.7085629236 19.2809779502 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.730067385466256 @@ 3 2 -112.480445156275579 @@ 3 3 -112.299817388946806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9759 % Double Excitation Contribution (+/-): 0.1617 % / 0.8623 % ||T1||/||T2|| : 9.8310 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 | | 0.973005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027862 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043562 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021613 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6468 % Double Excitation Contribution (+/-): 0.4689 % / 1.8843 % ||T1||/||T2|| : 6.4416 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 | | 0.963370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.064698 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.053442 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042214 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.043874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5282 % Double Excitation Contribution (+/-): 7.0582 % / 36.4136 % ||T1||/||T2|| : 1.1403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.672419 | | 3 1 | 2 5 | 22 | | 0.284442 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.344588 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.249853 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.437722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.150370 Printed all double excitations greater than 0.131866 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= 0.708563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278335 7.573886 2 0.527934 14.365823 3 0.708682 19.284221 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= 0.708682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278335 7.573879 2 0.527935 14.365838 3 0.708681 19.284198 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.299699059181648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9761 % Double Excitation Contribution (+/-): 0.1617 % / 0.8623 % ||T1||/||T2|| : 9.8317 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 | | 0.973004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027861 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043561 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021605 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6494 % Double Excitation Contribution (+/-): 0.4683 % / 1.8823 % ||T1||/||T2|| : 6.4454 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 | | 0.963386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.064644 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.053400 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042196 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.043830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.1226 % Double Excitation Contribution (+/-): 6.9614 % / 35.9160 % ||T1||/||T2|| : 1.1542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.676664 | | 3 1 | 2 5 | 22 | | 0.285108 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.342414 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.248080 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.434407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.151159 Printed all double excitations greater than 0.130962 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= 0.527935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278838 7.587558 2 0.527904 14.365004 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.480476098416005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9840 % Double Excitation Contribution (+/-): 0.1606 % / 0.8554 % ||T1||/||T2|| : 9.8704 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 | | 0.972988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027793 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043278 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021489 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7106 % Double Excitation Contribution (+/-): 0.4546 % / 1.8348 % ||T1||/||T2|| : 6.5330 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 | | 0.963741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063357 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052362 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.041449 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030261 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279423 7.603494 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279422 7.603468 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.728957999088564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9937 % Double Excitation Contribution (+/-): 0.1594 % / 0.8470 % ||T1||/||T2|| : 9.9181 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 | | 0.972964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027728 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042935 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021340 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.030879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020063 ******************************************************************************* -------------------------- 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= 0.840114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4812296598 13.0949251669 2 0.4845468762 13.1851912157 3 0.7577042836 20.6181823784 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.527150652682991 @@ 4 2 -112.523833436328530 @@ 4 3 -112.250676028922257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3582 % Double Excitation Contribution : 4.6418 % ||T1||/||T2|| : 4.5325 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 | | 0.676446 | | 3 2 | 1 1 | 11 | | -0.676446 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.073005 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.073005 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.073005 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.073005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1620 % Double Excitation Contribution : 7.8380 % ||T1||/||T2|| : 3.4290 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 | | 0.666363 | | 3 2 | 1 1 | 11 | | 0.666363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141670 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.087990 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.076838 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076838 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.087990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3428 % Double Excitation Contribution : 97.6572 % ||T1||/||T2|| : 0.1549 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 | | 0.081020 | | 3 2 | 1 1 | 11 | | 0.081020 | | 4 1 | 1 4 | 7 | | 0.036031 | | 4 1 | 1 5 | 9 | | 0.091417 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.320657 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.320657 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.820273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.030612 Printed all double excitations greater than 0.197643 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481333 13.097734 2 0.484743 13.190540 3 0.760010 20.680925 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.760010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481331 13.097691 2 0.484738 13.190401 3 0.759948 20.679225 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.248432744713440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3851 % Double Excitation Contribution : 4.6149 % ||T1||/||T2|| : 4.5463 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 | | 0.676538 | | 3 2 | 1 1 | 11 | | -0.676538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072659 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072659 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072659 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2242 % Double Excitation Contribution : 7.7758 % ||T1||/||T2|| : 3.4439 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 | | 0.666584 | | 3 2 | 1 1 | 11 | | 0.666584 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.140515 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.087635 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.076595 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076595 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.087635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192067 Printed all double excitations greater than 0.055770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3130 % Double Excitation Contribution : 97.6870 % ||T1||/||T2|| : 0.1539 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 | | 0.079872 | | 3 2 | 1 1 | 11 | | 0.079872 | | 4 1 | 1 4 | 7 | | 0.036199 | | 4 1 | 1 5 | 9 | | 0.091853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.320870 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.320870 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.819900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.030417 Printed all double excitations greater than 0.197673 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= 0.484738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481652 13.106405 2 0.485309 13.205940 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= 0.485309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481651 13.106389 2 0.485308 13.205912 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.523071948561977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4652 % Double Excitation Contribution : 4.5348 % ||T1||/||T2|| : 4.5882 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 | | 0.676817 | | 3 2 | 1 1 | 11 | | -0.676817 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.071628 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.071628 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.071628 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4011 % Double Excitation Contribution : 7.5989 % ||T1||/||T2|| : 3.4871 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 | | 0.667215 | | 3 2 | 1 1 | 11 | | 0.667215 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.137183 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.086656 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.075903 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.075903 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192251 Printed all double excitations greater than 0.055132 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481655 13.106491 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.526725628862678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4652 % Double Excitation Contribution : 4.5348 % ||T1||/||T2|| : 4.5882 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 | | 0.676817 | | 3 2 | 1 1 | 11 | | -0.676817 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.071628 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.071628 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.071628 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042590 ******************************************************************************* -------------------------- 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= 0.799322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4505049806 12.2588641158 2 0.4709903445 12.8162992233 3 0.7143082743 19.4373168963 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.557875331906374 @@ 4 2 -112.537389968018701 @@ 4 3 -112.294072038215262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8903 % Double Excitation Contribution (+/-): 0.1496 % / 0.9601 % ||T1||/||T2|| : 9.4399 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 | | 0.686025 | | 3 2 | 1 1 | 11 | | 0.686025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034266 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025782 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025782 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8911 % Double Excitation Contribution (+/-): 0.1792 % / 1.9297 % ||T1||/||T2|| : 6.8130 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 | | 0.685308 | | 3 2 | 1 1 | 11 | | -0.685308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.075776 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042459 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.042459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1213 % Double Excitation Contribution (+/-): 7.7024 % / 87.1763 % ||T1||/||T2|| : 0.2323 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 | | 0.154780 | | 3 2 | 1 1 | 11 | | -0.154780 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.329795 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.255026 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.329795 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.746363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.045261 Printed all double excitations greater than 0.194811 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.714308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450554 12.260206 2 0.471185 12.821598 3 0.716700 19.502395 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450555 12.260232 2 0.471184 12.821558 3 0.716635 19.500617 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.291745792929930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8964 % Double Excitation Contribution (+/-): 0.1492 % / 0.9543 % ||T1||/||T2|| : 9.4665 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 | | 0.686042 | | 3 2 | 1 1 | 11 | | 0.686042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034091 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025622 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025622 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9107 % Double Excitation Contribution (+/-): 0.1786 % / 1.9107 % ||T1||/||T2|| : 6.8456 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 | | 0.685372 | | 3 2 | 1 1 | 11 | | -0.685372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.075076 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042250 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.042250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9820 % Double Excitation Contribution (+/-): 7.6969 % / 87.3212 % ||T1||/||T2|| : 0.2290 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 | | 0.152685 | | 3 2 | 1 1 | 11 | | -0.152685 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.329788 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.254900 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.329788 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.746888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.044641 Printed all double excitations greater than 0.194954 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= 0.471184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450697 12.264087 2 0.471672 12.834838 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= 0.471672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450697 12.264091 2 0.471672 12.834835 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 -112.536708786945326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9122 % Double Excitation Contribution (+/-): 0.1484 % / 0.9394 % ||T1||/||T2|| : 9.5357 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 | | 0.686085 | | 3 2 | 1 1 | 11 | | 0.686085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.033628 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025225 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025225 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9592 % Double Excitation Contribution (+/-): 0.1770 % / 1.8638 % ||T1||/||T2|| : 6.9282 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 | | 0.685527 | | 3 2 | 1 1 | 11 | | -0.685527 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.073310 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041741 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.041741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450691 12.263921 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.557689484400626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9122 % Double Excitation Contribution (+/-): 0.1484 % / 0.9394 % ||T1||/||T2|| : 9.5357 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 | | 0.686085 | | 3 2 | 1 1 | 11 | | 0.686085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.033628 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025225 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025225 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020859 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7121927565 Total MP2 energy: -112.9891758639 Total CC2 energy: -112.9929916490 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5003493 | 13.61520 | 109813.974 | 97.62 | | ^1A1 | 2 | 0.5852375 | 15.92512 | 128444.789 | 96.67 | | ^1A1 | 3 | 0.6599620 | 17.95848 | 144844.919 | 96.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4208065 | 11.45073 | 92356.347 | 99.36 | | ^3A1 | 2 | 0.4570134 | 12.43597 | 100302.856 | 99.27 | | ^3A1 | 3 | 0.5573259 | 15.16561 | 122318.886 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3793276 | 10.32203 | 83252.778 | 96.83 | | ^1B1 | 2 | 0.5837788 | 15.88543 | 128124.640 | 94.52 | | ^1B1 | 3 | 0.7516060 | 20.45224 | 164958.438 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2816989 | 7.66542 | 61825.758 | 99.42 | | ^3B1 | 2 | 0.5265547 | 14.32828 | 115565.408 | 98.50 | | ^3B1 | 3 | 0.7247422 | 19.72124 | 159062.530 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3793276 | 10.32203 | 83252.778 | 96.83 | | ^1B2 | 2 | 0.5837788 | 15.88543 | 128124.640 | 94.52 | | ^1B2 | 3 | 0.7516060 | 20.45224 | 164958.438 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2816989 | 7.66542 | 61825.758 | 99.42 | | ^3B2 | 2 | 0.5265547 | 14.32828 | 115565.408 | 98.50 | | ^3B2 | 3 | 0.7247422 | 19.72124 | 159062.530 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4889050 | 13.30378 | 107302.247 | 97.37 | | ^1A2 | 2 | 0.5003484 | 13.61517 | 109813.769 | 96.82 | | ^1A2 | 3 | 0.9465929 | 25.75810 | 207753.119 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4570122 | 12.43593 | 100302.578 | 99.27 | | ^3A2 | 2 | 0.4863742 | 13.23491 | 106746.792 | 99.08 | | ^3A2 | 3 | 0.9371502 | 25.50115 | 205680.685 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4926423640 2 ^1A1 -112.4077541229 3 ^1A1 -112.3330296305 1 ^3A1 -112.5721851668 2 ^3A1 -112.5359782052 3 ^3A1 -112.4356657907 1 ^1B1 -112.6136640787 2 ^1B1 -112.4092128282 3 ^1B1 -112.2413856948 1 ^3B1 -112.7112927680 2 ^3B1 -112.4664369028 3 ^3B1 -112.2682494290 1 ^1B2 -112.6136640787 2 ^1B2 -112.4092128282 3 ^1B2 -112.2413856948 1 ^3B2 -112.7112927680 2 ^3B2 -112.4664369028 3 ^3B2 -112.2682494290 1 ^1A2 -112.5040866348 2 ^1A2 -112.4926432982 3 ^1A2 -112.0463987797 1 ^3A2 -112.5359794715 2 ^3A2 -112.5066174734 3 ^3A2 -112.0558414848 Total SCF energy: -112.7121927565 Total RSTAR energy: -112.9929916490 Total CCSD energy: -112.9995575946 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4867015 | 13.24382 | 106818.635 | 95.49 | | ^1A1 | 2 | 0.5827244 | 15.85674 | 127893.211 | 94.52 | | ^1A1 | 3 | 0.6629120 | 18.03875 | 145492.369 | 94.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4117875 | 11.20531 | 90376.918 | 99.21 | | ^3A1 | 2 | 0.4496745 | 12.23627 | 98692.144 | 99.05 | | ^3A1 | 3 | 0.5548022 | 15.09694 | 121765.013 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3756925 | 10.22311 | 82454.973 | 94.69 | | ^1B1 | 2 | 0.5814417 | 15.82183 | 127611.709 | 91.30 | | ^1B1 | 3 | 0.7448727 | 20.26902 | 163480.650 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2815225 | 7.66062 | 61787.037 | 99.13 | | ^3B1 | 2 | 0.5273565 | 14.35010 | 115741.365 | 98.35 | | ^3B1 | 3 | 0.7175823 | 19.52641 | 157491.115 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3756925 | 10.22311 | 82454.973 | 94.69 | | ^1B2 | 2 | 0.5814417 | 15.82183 | 127611.709 | 91.30 | | ^1B2 | 3 | 0.7448727 | 20.26902 | 163480.650 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2815225 | 7.66062 | 61787.037 | 99.13 | | ^3B2 | 2 | 0.5273565 | 14.35010 | 115741.365 | 98.35 | | ^3B2 | 3 | 0.7175823 | 19.52641 | 157491.115 | 98.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4819978 | 13.11583 | 105786.299 | 96.10 | | ^1A2 | 2 | 0.4867015 | 13.24382 | 106818.629 | 93.63 | | ^1A2 | 3 | 0.8401139 | 22.86066 | 184383.685 | 2.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4496745 | 12.23627 | 98692.154 | 99.05 | | ^3A2 | 2 | 0.4730718 | 12.87294 | 103827.261 | 98.33 | | ^3A2 | 3 | 0.7993222 | 21.75066 | 175430.951 | 2.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5128560798 2 ^1A1 -112.4168332416 3 ^1A1 -112.3366455770 1 ^3A1 -112.5877700514 2 ^3A1 -112.5498830944 3 ^3A1 -112.4447553665 1 ^1B1 -112.6238650899 2 ^1B1 -112.4181158597 3 ^1B1 -112.2546849399 1 ^3B1 -112.7180351390 2 ^3B1 -112.4722011289 3 ^3B1 -112.2819752709 1 ^1B2 -112.6238650899 2 ^1B2 -112.4181158597 3 ^1B2 -112.2546849399 1 ^3B2 -112.7180351390 2 ^3B2 -112.4722011289 3 ^3B2 -112.2819752709 1 ^1A2 -112.5175597474 2 ^1A2 -112.5128561055 3 ^1A2 -112.1594437014 1 ^3A2 -112.5498830507 2 ^3A2 -112.5264857801 3 ^3A2 -112.2002353605 Total SCF energy: -112.7121927565 Total RSTAR energy: -112.9995575946 Total CC3 energy: -113.0083803125 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4853089 | 13.20593 | 106512.997 | 94.72 | | ^1A1 | 2 | 0.5779901 | 15.72791 | 126854.158 | 93.59 | | ^1A1 | 3 | 0.6573779 | 17.88816 | 144277.775 | 92.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4138602 | 11.26171 | 90831.816 | 99.10 | | ^3A1 | 2 | 0.4507080 | 12.26439 | 98918.976 | 98.91 | | ^3A1 | 3 | 0.5496478 | 14.95668 | 120633.752 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3728277 | 10.14516 | 81826.213 | 93.76 | | ^1B1 | 2 | 0.5780359 | 15.72916 | 126864.205 | 87.56 | | ^1B1 | 3 | 0.7432643 | 20.22525 | 163127.648 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2794223 | 7.60347 | 61326.109 | 98.99 | | ^3B1 | 2 | 0.5279042 | 14.36500 | 115861.582 | 97.71 | | ^3B1 | 3 | 0.7086813 | 19.28420 | 155537.555 | 57.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3728277 | 10.14516 | 81826.213 | 93.76 | | ^1B2 | 2 | 0.5780359 | 15.72916 | 126864.205 | 87.56 | | ^1B2 | 3 | 0.7432643 | 20.22525 | 163127.648 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2794223 | 7.60347 | 61326.109 | 98.99 | | ^3B2 | 2 | 0.5279042 | 14.36500 | 115861.582 | 97.71 | | ^3B2 | 3 | 0.7086813 | 19.28420 | 155537.555 | 57.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4816547 | 13.10649 | 105710.983 | 95.47 | | ^1A2 | 2 | 0.4853084 | 13.20591 | 106512.873 | 92.40 | | ^1A2 | 3 | 0.7599476 | 20.67923 | 166789.211 | 2.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4506908 | 12.26392 | 98915.202 | 98.91 | | ^3A2 | 2 | 0.4716715 | 12.83484 | 103519.933 | 97.96 | | ^3A2 | 3 | 0.7166345 | 19.50062 | 157283.096 | 4.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5230713838 2 ^1A1 -112.4303902359 3 ^1A1 -112.3510023932 1 ^3A1 -112.5945201033 2 ^3A1 -112.5576722922 3 ^3A1 -112.4587324913 1 ^1B1 -112.6355526507 2 ^1B1 -112.4303444558 3 ^1B1 -112.2651160508 1 ^3B1 -112.7289579991 2 ^3B1 -112.4804760984 3 ^3B1 -112.2996990592 1 ^1B2 -112.6355526507 2 ^1B2 -112.4303444558 3 ^1B2 -112.2651160508 1 ^3B2 -112.7289579991 2 ^3B2 -112.4804760984 3 ^3B2 -112.2996990592 1 ^1A2 -112.5267256289 2 ^1A2 -112.5230719486 3 ^1A2 -112.2484327447 1 ^3A2 -112.5576894844 2 ^3A2 -112.5367087869 3 ^3A2 -112.2917457929 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1378.252 181.266 Date and time (Linux) : Wed Oct 9 14:39:54 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 59 seconds Total wall time used in DALTON: 3 minutes 1 second Date and time (Linux) : Wed Oct 9 14:39:54 2019 Host name : nazare065.cluster