************************************************************************ *************** 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 14:36:50 2019 Host name : nazare063.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 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.64297391 Isotope 1 6 : 0.00000000 0.00000000 -0.85702609 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8570260885 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.319851 0.000000 1.000000 0.000000 IC 4.319851 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 116989.90 MHz ( 3.902363 cm-1) @ Nuclear repulsion energy : 32.000000000000 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 0.00163476 0.00415515 0.01386008 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 -20.697824 -11.393157 -1.698447 -0.781376 -0.374084 -0.060011 Huckel EWMO eigenvalues for symmetry : 2 -0.799432 -0.223668 Huckel EWMO eigenvalues for symmetry : 3 -0.799432 -0.223668 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:50 2019 Host name : nazare063.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 -111.486395668 3.60D+00 -1.11D+02 5 1 1 0 Virial theorem: -V/T = 1.984397 @ MULPOP C -0.15; O 0.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.099080921 1.01D+00 -6.13D-01 5 1 1 0 Virial theorem: -V/T = 1.952153 @ MULPOP C -0.07; O 0.07; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.135476916 2.13D-01 -3.64D-02 5 1 1 0 Virial theorem: -V/T = 1.964576 @ MULPOP C -0.27; O 0.27; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.138554576 7.47D-02 -3.08D-03 5 1 1 0 Virial theorem: -V/T = 1.963814 @ MULPOP C -0.24; O 0.24; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.138868769 1.23D-02 -3.14D-04 5 1 1 0 Virial theorem: -V/T = 1.964274 @ MULPOP C -0.27; O 0.27; ----------------------------------------------------------------------------- @ 6 -112.138880957 1.25D-03 -1.22D-05 5 1 1 0 Virial theorem: -V/T = 1.964208 @ MULPOP C -0.28; O 0.28; ----------------------------------------------------------------------------- @ 7 -112.138881098 1.36D-04 -1.41D-07 5 1 1 0 Virial theorem: -V/T = 1.964217 @ MULPOP C -0.28; O 0.28; ----------------------------------------------------------------------------- @ 8 -112.138881099 1.25D-05 -1.38D-09 5 1 1 0 Virial theorem: -V/T = 1.964217 @ MULPOP C -0.28; O 0.28; ----------------------------------------------------------------------------- @ 9 -112.138881099 1.69D-06 -1.33D-11 5 1 1 0 Virial theorem: -V/T = 1.964217 @ MULPOP C -0.28; O 0.28; ----------------------------------------------------------------------------- @ 10 -112.138881099 2.86D-07 -2.84D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.138881099106 2.86D-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 -20.65608628 -11.27117848 -1.73266514 -0.81942691 -0.49196228 0.39446952 0.64852468 1.00972439 1.34351768 1.59274442 2.02504523 2.79730082 3.06657271 3.51801693 4.74107739 6.46946160 2 B1 -0.83094376 0.29805798 0.70342685 1.18535223 1.96514022 3.81821149 3 B2 -0.83094376 0.29805798 0.70342685 1.18535223 1.96514022 3.81821149 4 A2 1.34351768 3.06657271 E(LUMO) : 0.29805798 au (symmetry 2) - E(HOMO) : -0.49196228 au (symmetry 1) ------------------------------------------ gap : 0.79002026 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: -112.138881099106 @ Nuclear repulsion: 32.000000000000 @ Electronic energy: -144.138881099106 @ Final gradient norm: 0.000000286224 Date and time (Linux) : Wed Oct 9 14:36:50 2019 Host name : nazare063.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 -0.0016 0.9996 -0.0876 -0.0429 -0.0019 0.0303 -0.1808 2 C :s -0.0064 0.0129 0.4858 0.3058 0.6095 0.0394 -1.0125 3 C :s 0.0039 -0.0007 -0.2123 -0.2037 0.2917 2.1178 2.4292 4 C :pz -0.0030 0.0125 0.4461 0.3189 -0.6439 0.1409 0.9502 5 C :pz 0.0018 -0.0044 -0.1862 -0.1612 0.1125 1.6982 -1.0268 6 C :dxx 0.0005 -0.0017 0.0027 0.0061 0.0020 -0.0419 -0.1501 7 C :dyy 0.0005 -0.0017 0.0027 0.0061 0.0020 -0.0419 -0.1501 8 C :dzz -0.0001 0.0018 0.0476 0.0277 -0.0298 -0.0071 -0.1889 9 O :s 1.0020 -0.0060 -0.0385 -0.0098 0.0100 0.0743 0.0663 10 O :s 0.0125 0.0060 0.8037 -0.4120 -0.1781 -0.1437 0.1939 11 O :s -0.0055 -0.0113 -0.3330 -0.2497 0.0160 -2.3538 -0.7229 12 O :pz -0.0066 -0.0100 -0.3905 -0.8959 0.1577 -0.0833 -0.2221 13 O :pz 0.0033 0.0074 0.2106 0.1707 -0.0697 0.2716 0.7606 14 O :dxx -0.0015 -0.0015 -0.0114 -0.0128 0.0100 0.0364 0.0158 15 O :dyy -0.0015 -0.0015 -0.0114 -0.0128 0.0100 0.0364 0.0158 16 O :dzz 0.0002 0.0021 0.0295 0.0216 -0.0157 0.0012 -0.0491 Orbital 8 9 10 11 12 13 14 1 C :s -0.7900 -0.0000 -0.1647 -0.6135 0.0371 0.0000 0.5046 2 C :s -3.0168 -0.0000 -0.6550 -2.4453 -1.7643 -0.0000 0.7453 3 C :s 1.7357 0.0000 1.7857 -0.5325 0.0427 -0.0000 0.0400 4 C :pz -0.0893 -0.0000 -0.2790 -0.6380 0.7564 0.0000 -0.9929 5 C :pz -0.0678 -0.0000 1.2133 -0.7565 0.0929 -0.0000 0.5564 6 C :dxx -0.0582 -0.4784 -0.3582 -0.1087 0.8199 0.2291 0.3847 7 C :dyy -0.0582 0.4784 -0.3582 -0.1087 0.8199 -0.2291 0.3847 8 C :dzz -0.1508 0.0000 0.5914 0.1492 1.0993 0.0000 -0.5400 9 O :s 0.0317 -0.0000 0.0444 -0.7740 -0.1589 -0.0000 1.0389 10 O :s 0.2376 -0.0000 0.6378 -2.8087 -0.5264 -0.0000 3.8228 11 O :s 1.0445 0.0000 -2.3460 6.3936 -1.3772 0.0000 -4.3317 12 O :pz 0.7249 -0.0000 -0.0727 -0.6843 -0.1694 0.0000 -0.8198 13 O :pz -2.1317 -0.0000 -0.3563 -0.6714 0.8066 -0.0000 1.6721 14 O :dxx 0.0336 -0.0562 0.0534 -0.0460 -0.0794 -0.5275 0.2747 15 O :dyy 0.0336 0.0562 0.0534 -0.0460 -0.0794 0.5275 0.2747 16 O :dzz -0.0333 -0.0000 0.0252 -0.3055 0.2361 -0.0000 -0.4281 Orbital 15 1 C :s 1.9127 2 C :s 6.4851 3 C :s -2.4753 4 C :pz 3.3814 5 C :pz -1.0776 6 C :dxx -0.2415 7 C :dyy -0.2415 8 C :dzz 0.4195 9 O :s -0.6504 10 O :s -2.7760 11 O :s -2.0701 12 O :pz 1.8852 13 O :pz 0.5303 14 O :dxx 0.4067 15 O :dyy 0.4067 16 O :dzz -0.4785 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5461 -0.3408 1.5549 -0.2467 0.3516 1.4865 2 C :px -0.1894 -1.0395 -1.2873 1.1434 0.0840 -0.3780 3 C :dxz 0.0631 -0.0155 -0.0239 0.5495 1.1773 0.9435 4 O :px 0.8165 0.4815 -0.0547 1.0701 -1.1334 -0.5836 5 O :px -0.1318 0.5024 -0.4873 -2.1798 0.2384 -0.6255 6 O :dxz -0.0519 -0.0108 -0.0809 0.0554 -0.1115 1.3236 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5461 -0.3408 1.5549 -0.2467 0.3516 1.4865 2 C :py -0.1894 -1.0395 -1.2873 1.1434 0.0840 -0.3780 3 C :dyz 0.0631 -0.0155 -0.0239 0.5495 1.1773 0.9435 4 O :py 0.8165 0.4815 -0.0547 1.0701 -1.1334 -0.5836 5 O :py -0.1318 0.5024 -0.4873 -2.1798 0.2384 -0.6255 6 O :dyz -0.0519 -0.0108 -0.0809 0.0554 -0.1115 1.3236 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9568 -0.4582 2 O :dxy -0.1124 1.0549 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 14:36:50 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.3846682640886883 Iter. 1: Coupled cluster CC2 energy : -112.3846361437220054 Iter. 2: Coupled cluster CC2 energy : -112.3858611558817842 Iter. 3: Coupled cluster CC2 energy : -112.3860105684230888 Iter. 4: Coupled cluster CC2 energy : -112.3859881996918375 Iter. 5: Coupled cluster CC2 energy : -112.3859882654384847 Iter. 6: Coupled cluster CC2 energy : -112.3859886665378127 Iter. 7: Coupled cluster CC2 energy : -112.3859886270221864 Iter. 8: Coupled cluster CC2 energy : -112.3859886225528442 CC2 energy converged to within 0.10D-07 is -112.385988622553 Final 2-norm of the CC vector function: 6.32836561D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.1388810991 Total MP2 energy: -112.3846682641 Total CC2 energy: -112.3859886226 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5746851577 15.6379786267 2 0.7220826764 19.6488691381 3 0.7881548655 21.4467848634 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.811303464825855 @@ 1 2 -111.663905946182041 @@ 1 3 -111.597833757003016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1950 % Double Excitation Contribution : 2.8050 % ||T1||/||T2|| : 5.8865 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 | | 0.980205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.089883 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.037231 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.039596 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.058599 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.039596 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.058599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9150 % Double Excitation Contribution : 2.0850 % ||T1||/||T2|| : 6.8529 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 | | 0.682792 | | 3 3 | 1 1 | 61 | | -0.682792 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.040962 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.040962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3645 % Double Excitation Contribution : 2.6355 % ||T1||/||T2|| : 6.0781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.649112 | | 1 1 | 2 5 | 46 | | 0.556026 | | 2 2 | 1 1 | 56 | | -0.326179 | | 3 3 | 1 1 | 61 | | -0.326179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.036256 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045368 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | 0.034768 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045368 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | 0.034768 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.033884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032468 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5469685199 14.8837705452 2 0.6485479829 17.6478883403 3 0.6795141599 18.4905208808 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.839020102671768 @@ 1 2 -111.737440639689240 @@ 1 3 -111.706474462665270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2690 % Double Excitation Contribution (+/-): 0.1852 % / 0.5458 % ||T1||/||T2|| : 11.6529 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 | | 0.989807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.033142 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.018509 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.018329 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.020612 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.028586 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.018329 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.020612 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.028586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4355 % Double Excitation Contribution (+/-): 0.2150 % / 0.3495 % ||T1||/||T2|| : 13.2725 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 | | 0.650494 | | 3 3 | 1 1 | 61 | | 0.650494 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.025315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7345 % Double Excitation Contribution (+/-): 0.0768 % / 0.1887 % ||T1||/||T2|| : 19.3821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | -0.969772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | 0.002342 | | 1 1 1 1 | 3 2 4 3 | 36 24 | (-) 654 | -0.003002 | | 1 1 1 1 | 3 2 5 4 | 47 35 | (+) 1116 | -0.003535 | | 1 1 1 1 | 2 3 5 4 | 46 36 | (-) 1071 | -0.003710 | | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.007312 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.003444 | | 1 1 1 1 | 5 1 5 5 | 49 45 | (-) 1221 | -0.004522 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.009586 | | 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | -0.006115 | | 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | 0.009551 | | 1 1 1 1 | 7 3 5 5 | 51 47 | (-) 1322 | 0.002076 | | 2 1 2 1 | 1 2 1 3 | 56 24 | (+) 1564 | 0.003111 | | 2 1 2 1 | 1 2 1 3 | 56 24 | (-) 1564 | 0.003946 | | 2 1 2 1 | 3 2 1 3 | 58 24 | (+) 1677 | 0.002797 | | 2 1 2 1 | 3 2 1 3 | 58 24 | (-) 1677 | 0.003862 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.002499 | | 2 1 2 1 | 1 2 1 4 | 56 35 | (+) 1575 | 0.002292 | | 2 1 2 1 | 3 2 1 4 | 58 35 | (-) 1688 | 0.002176 | | 2 1 2 1 | 1 3 1 4 | 56 36 | (-) 1576 | 0.002602 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.007051 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.002340 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.002407 | | 2 1 2 1 | 1 2 1 5 | 56 46 | (+) 1586 | -0.004305 | | 2 1 2 1 | 1 2 1 5 | 56 46 | (-) 1586 | 0.006765 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (+) 1642 | -0.009473 | | 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.009316 | | 2 1 2 1 | 4 2 1 5 | 59 46 | (+) 1757 | -0.002281 | | 2 1 2 1 | 1 3 1 5 | 56 47 | (+) 1587 | -0.002920 | | 2 1 2 1 | 1 3 1 5 | 56 47 | (-) 1587 | -0.004975 | | 2 1 2 1 | 2 3 1 5 | 57 47 | (+) 1643 | 0.003527 | | 2 1 2 1 | 2 3 1 5 | 57 47 | (-) 1643 | 0.002792 | | 2 1 2 1 | 3 3 1 5 | 58 47 | (+) 1700 | -0.002430 | | 2 1 2 1 | 3 3 1 5 | 58 47 | (-) 1700 | -0.002244 | | 2 1 2 1 | 2 4 1 5 | 57 48 | (+) 1644 | -0.003267 | | 2 1 2 1 | 2 7 1 5 | 57 51 | (+) 1647 | 0.004039 | | 2 1 2 1 | 2 7 1 5 | 57 51 | (-) 1647 | 0.005359 | | 3 1 3 1 | 1 2 1 3 | 61 24 | (+) 1854 | 0.003111 | | 3 1 3 1 | 1 2 1 3 | 61 24 | (-) 1854 | 0.003946 | | 3 1 3 1 | 3 2 1 3 | 63 24 | (+) 1977 | 0.002797 | | 3 1 3 1 | 3 2 1 3 | 63 24 | (-) 1977 | 0.003862 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.002499 | | 3 1 3 1 | 1 2 1 4 | 61 35 | (+) 1865 | 0.002292 | | 3 1 3 1 | 3 2 1 4 | 63 35 | (-) 1988 | 0.002176 | | 3 1 3 1 | 1 3 1 4 | 61 36 | (-) 1866 | 0.002602 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.007051 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.002340 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.002407 | | 3 1 3 1 | 1 2 1 5 | 61 46 | (+) 1876 | -0.004305 | | 3 1 3 1 | 1 2 1 5 | 61 46 | (-) 1876 | 0.006765 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (+) 1937 | -0.009473 | | 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.009316 | | 3 1 3 1 | 4 2 1 5 | 64 46 | (+) 2062 | -0.002281 | | 3 1 3 1 | 1 3 1 5 | 61 47 | (+) 1877 | -0.002920 | | 3 1 3 1 | 1 3 1 5 | 61 47 | (-) 1877 | -0.004975 | | 3 1 3 1 | 2 3 1 5 | 62 47 | (+) 1938 | 0.003527 | | 3 1 3 1 | 2 3 1 5 | 62 47 | (-) 1938 | 0.002792 | | 3 1 3 1 | 3 3 1 5 | 63 47 | (+) 2000 | -0.002430 | | 3 1 3 1 | 3 3 1 5 | 63 47 | (-) 2000 | -0.002244 | | 3 1 3 1 | 2 4 1 5 | 62 48 | (+) 1939 | 0.003267 | | 3 1 3 1 | 2 7 1 5 | 62 51 | (+) 1942 | 0.004039 | | 3 1 3 1 | 2 7 1 5 | 62 51 | (-) 1942 | 0.005359 | | 2 2 2 2 | 3 1 1 1 | 58 56 | (-) 1709 | 0.003625 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.006181 | | 3 2 3 2 | 3 1 1 1 | 63 56 | (-) 2009 | 0.003107 | | 3 2 3 2 | 1 3 1 1 | 61 58 | (-) 1888 | -0.003107 | | 3 3 3 3 | 3 1 1 1 | 63 61 | (-) 2014 | 0.003625 | | 2 2 1 1 | 2 1 5 4 | 22 16 | (+) 2392 | 0.003039 | | 2 2 1 1 | 2 2 5 4 | 22 17 | (-) 2393 | 0.003021 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.008763 | | 2 2 1 1 | 3 1 5 5 | 23 21 | (-) 2419 | 0.005232 | | 2 2 1 1 | 4 2 5 5 | 24 22 | (-) 2443 | 0.002391 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | -0.009125 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.007082 | | 1 2 2 1 | 4 2 1 5 | 29 22 | (-) 2573 | 0.004619 | | 1 2 2 1 | 2 3 1 5 | 27 23 | (-) 2519 | -0.004190 | | 1 2 2 1 | 4 3 1 5 | 29 23 | (-) 2574 | -0.002078 | | 1 2 2 1 | 2 4 1 5 | 27 24 | (-) 2520 | -0.003127 | | 4 2 3 1 | 1 2 1 5 | 37 22 | (+) 2833 | 0.003267 | | 4 2 3 1 | 1 2 1 5 | 37 22 | (-) 2833 | 0.004619 | | 4 2 3 1 | 1 3 1 5 | 37 23 | (-) 2834 | -0.002078 | | 1 1 2 2 | 4 2 1 1 | 29 27 | (-) 2578 | 0.002665 | | 1 1 2 2 | 5 2 1 1 | 30 27 | (-) 2607 | 0.002204 | | 4 1 3 2 | 1 2 1 1 | 37 27 | (-) 2838 | 0.002665 | | 3 3 1 1 | 2 1 5 4 | 22 16 | (+) 3133 | 0.003039 | | 3 3 1 1 | 2 2 5 4 | 22 17 | (-) 3134 | 0.003021 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.008763 | | 3 3 1 1 | 3 1 5 5 | 23 21 | (-) 3160 | 0.005232 | | 3 3 1 1 | 4 2 5 5 | 24 22 | (-) 3184 | 0.002391 | | 4 3 2 1 | 1 2 1 5 | 26 22 | (+) 3233 | 0.003267 | | 4 3 2 1 | 1 2 1 5 | 26 22 | (-) 3233 | 0.004619 | | 4 3 2 1 | 1 3 1 5 | 26 23 | (-) 3234 | -0.002078 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | -0.009125 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.007082 | | 1 3 3 1 | 4 2 1 5 | 31 22 | (-) 3373 | -0.004619 | | 1 3 3 1 | 2 3 1 5 | 29 23 | (-) 3315 | -0.004190 | | 1 3 3 1 | 4 3 1 5 | 31 23 | (-) 3374 | 0.002078 | | 1 3 3 1 | 2 4 1 5 | 29 24 | (-) 3316 | -0.003127 | | 1 4 3 2 | 2 1 1 1 | 29 26 | (-) 3318 | -0.002665 | | 1 1 3 3 | 4 2 1 1 | 31 29 | (-) 3380 | -0.002665 | | 1 1 3 3 | 5 2 1 1 | 32 29 | (-) 3411 | 0.002204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.002061 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4649057644 12.6507293758 2 0.6887386402 18.7415317592 3 0.7734876253 21.0476689528 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.921082858178565 @@ 2 2 -111.697249982334199 @@ 2 3 -111.612500997286475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3510 % Double Excitation Contribution : 2.6490 % ||T1||/||T2|| : 6.0621 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 | | 0.972948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.038490 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.069625 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.036380 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.033329 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.050448 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.041442 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.035323 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.039895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1532 % Double Excitation Contribution : 3.8468 % ||T1||/||T2|| : 4.9996 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 | | 0.955564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.042510 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095703 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | 0.042392 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.079225 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | 0.041616 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1580 % Double Excitation Contribution : 1.8420 % ||T1||/||T2|| : 7.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.978826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.076024 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031362 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.033091 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.029483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027144 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666724118 9.9776638763 2 0.6466528009 17.5963178162 3 0.7282190697 19.8158488941 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.019316210765908 @@ 2 2 -111.739335821634427 @@ 2 3 -111.657769552870576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5488 % Double Excitation Contribution (+/-): 0.1031 % / 0.3481 % ||T1||/||T2|| : 14.8539 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 | | 0.968786 | | 2 1 | 2 5 | 22 | | -0.208229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022019 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015998 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.016585 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.017603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8420 % Double Excitation Contribution (+/-): 0.3530 % / 0.8051 % ||T1||/||T2|| : 9.2387 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 | | 0.958308 | | 2 1 | 2 4 | 17 | | -0.226476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.024401 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032257 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030504 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5970 % Double Excitation Contribution (+/-): 0.1032 % / 0.2998 % ||T1||/||T2|| : 15.7213 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 | | 0.211869 | | 2 1 | 2 5 | 22 | | 0.965010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013727 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.014575 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013737 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.012842 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.013364 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.016034 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012696 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4649057644 12.6507293758 2 0.6887386402 18.7415317592 3 0.7734876253 21.0476689528 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.921082858178579 @@ 3 2 -111.697249982334213 @@ 3 3 -111.612500997286475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3510 % Double Excitation Contribution : 2.6490 % ||T1||/||T2|| : 6.0621 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 | | 0.972948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.038490 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.069625 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.036380 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.033329 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.035323 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.039895 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.050448 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.041442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1532 % Double Excitation Contribution : 3.8468 % ||T1||/||T2|| : 4.9996 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 | | 0.955564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.042510 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.079225 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | 0.041616 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095703 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | 0.042392 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1580 % Double Excitation Contribution : 1.8420 % ||T1||/||T2|| : 7.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.978826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.076024 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031362 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.033091 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.029483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027144 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666724118 9.9776638763 2 0.6466528009 17.5963178162 3 0.7282190697 19.8158488941 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.019316210765908 @@ 3 2 -111.739335821634427 @@ 3 3 -111.657769552870576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5488 % Double Excitation Contribution (+/-): 0.1031 % / 0.3481 % ||T1||/||T2|| : 14.8539 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 | | 0.968786 | | 3 1 | 2 5 | 22 | | -0.208229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022019 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.016585 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.017603 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8420 % Double Excitation Contribution (+/-): 0.3530 % / 0.8051 % ||T1||/||T2|| : 9.2387 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 | | 0.958308 | | 3 1 | 2 4 | 17 | | -0.226476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.024401 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038068 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032257 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5970 % Double Excitation Contribution (+/-): 0.1032 % / 0.2998 % ||T1||/||T2|| : 15.7213 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 | | 0.211869 | | 3 1 | 2 5 | 22 | | 0.965010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013727 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.014575 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013737 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.013364 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.012842 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.016034 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012696 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7152493843 19.4629258011 2 0.7220830573 19.6488795041 3 1.0610696852 28.8731748777 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.670739238290139 @@ 4 2 -111.663905565238792 @@ 4 3 -111.324918937347604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8332 % Double Excitation Contribution : 2.1668 % ||T1||/||T2|| : 6.7194 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 | | -0.678880 | | 3 2 | 1 1 | 11 | | 0.678889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.036342 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.036342 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.036341 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.036341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4045 % Double Excitation Contribution : 2.5955 % ||T1||/||T2|| : 6.1260 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 | | 0.681022 | | 3 2 | 1 1 | 11 | | 0.680996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.043456 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.042943 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.038767 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.038770 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.042945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0301 % Double Excitation Contribution : 2.9699 % ||T1||/||T2|| : 5.7158 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 | | 0.684278 | | 3 2 | 2 1 | 12 | | 0.684246 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.041818 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.038649 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.038650 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.041820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034467 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6846074522 18.6291164156 2 0.7134854777 19.4149274615 3 1.0400186995 28.3003484164 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.701381170325746 @@ 4 2 -111.672503144869140 @@ 4 3 -111.345969923097115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3709 % Double Excitation Contribution (+/-): 0.1660 % / 0.4631 % ||T1||/||T2|| : 12.5677 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 | | 0.676986 | | 3 2 | 1 1 | 11 | | 0.676987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.016694 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.016693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1953 % Double Excitation Contribution (+/-): 0.1950 % / 0.6097 % ||T1||/||T2|| : 11.1030 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 | | 0.683277 | | 3 2 | 1 1 | 11 | | -0.683272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.021298 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.020367 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1713 % Double Excitation Contribution (+/-): 0.1790 % / 0.6497 % ||T1||/||T2|| : 10.9392 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 | | 0.684462 | | 3 2 | 2 1 | 12 | | 0.684435 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.019540 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.019538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018207 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 : -112.3859886225528442 Iter. 1: Coupled cluster CCSD energy : -112.3938481610078668 Iter. 2: Coupled cluster CCSD energy : -112.3982023413908138 Iter. 3: Coupled cluster CCSD energy : -112.3981396424027821 Iter. 4: Coupled cluster CCSD energy : -112.3981647482201822 Iter. 5: Coupled cluster CCSD energy : -112.3981686768285613 Iter. 6: Coupled cluster CCSD energy : -112.3981679700192160 Iter. 7: Coupled cluster CCSD energy : -112.3981681576331511 Iter. 8: Coupled cluster CCSD energy : -112.3981681610084848 CCSD energy converged to within 0.10D-07 is -112.398168161008 Final 2-norm of the CC vector function: 1.08657647D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.1388810991 Total RSTAR energy: -112.3859886226 Total CCSD energy: -112.3981681610 +--------------------------------------------+ ! 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 0.5699052181 15.5079098535 2 0.7127944474 19.3961235721 3 0.7850730223 21.3629236421 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.828262942889808 @@ 1 2 -111.685373713564545 @@ 1 3 -111.613095138731140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4056 % Double Excitation Contribution : 4.5944 % ||T1||/||T2|| : 4.5569 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 | | 0.971129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115362 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.049065 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.049783 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.072727 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.049783 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.072727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7610 % Double Excitation Contribution : 4.2390 % ||T1||/||T2|| : 4.7529 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 | | 0.673709 | | 3 3 | 1 1 | 61 | | -0.673709 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.048196 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.048196 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.067537 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.048813 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.067537 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.048813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0192 % Double Excitation Contribution : 3.9808 % ||T1||/||T2|| : 4.9112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.596716 | | 1 1 | 2 5 | 46 | | 0.607091 | | 2 2 | 1 1 | 56 | | -0.315814 | | 3 3 | 1 1 | 61 | | -0.315814 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.049008 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.040220 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.040220 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.062426 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.062426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039904 -------------------------- 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 0.5438681841 14.7994061185 2 0.6434080337 17.5080232094 3 0.6804011278 18.5146565052 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.854299976858528 @@ 1 2 -111.754760127286701 @@ 1 3 -111.717767033219431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8849 % Double Excitation Contribution (+/-): 0.1768 % / 0.9382 % ||T1||/||T2|| : 9.4170 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 | | 0.988607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.044207 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.022011 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.024505 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036557 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.024505 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2706 % Double Excitation Contribution (+/-): 0.2308 % / 0.4985 % ||T1||/||T2|| : 11.6665 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 | | 0.651073 | | 3 3 | 1 1 | 61 | | 0.651073 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5176 % Double Excitation Contribution (+/-): 0.0929 % / 0.3895 % ||T1||/||T2|| : 14.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | -0.972513 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015098 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | -0.018278 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.013901 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015098 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | -0.018278 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.013901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013891 ******************************************************************************* -------------------------- 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 0.4595576673 12.5052002507 2 0.6897541083 18.7691640525 3 0.7679764827 20.8977031355 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.938610493737841 @@ 2 2 -111.708414052665944 @@ 2 3 -111.630191678290288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 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 | | 0.964184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.045764 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.096348 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.046618 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.044481 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.077696 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052938 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.044960 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.048642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1934 % Double Excitation Contribution : 4.8066 % ||T1||/||T2|| : 4.4503 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 | | 0.948600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.106638 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.078283 | | 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.046759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9026 % Double Excitation Contribution : 4.0974 % ||T1||/||T2|| : 4.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.967416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.131892 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.050449 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046984 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.045097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040484 ******************************************************************************* -------------------------- 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 0.3666990620 9.9783890666 2 0.6474080070 17.6168680202 3 0.7240695503 19.7029347287 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.031469098968216 @@ 2 2 -111.750760153967789 @@ 2 3 -111.674098610681298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3067 % Double Excitation Contribution (+/-): 0.1008 % / 0.5926 % ||T1||/||T2|| : 11.9678 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 | | 0.968261 | | 2 1 | 2 5 | 22 | | -0.204970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031325 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017560 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018361 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.024079 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023239 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.017410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.2955 % / 0.9778 % ||T1||/||T2|| : 8.8055 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 | | 0.954358 | | 2 1 | 2 4 | 17 | | -0.237586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.025298 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030443 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027351 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.040065 | | 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.023322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1547 % Double Excitation Contribution (+/-): 0.1371 % / 0.7082 % ||T1||/||T2|| : 10.8305 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 | | 0.206498 | | 2 1 | 2 5 | 22 | | 0.964866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022301 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025156 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.019989 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.018674 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020050 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.019227 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.037083 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.019923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018388 ******************************************************************************* -------------------------- 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 0.4595576673 12.5052002507 2 0.6897541083 18.7691640525 3 0.7679764827 20.8977031355 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.938610493737826 @@ 3 2 -111.708414052665944 @@ 3 3 -111.630191678290288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 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 | | 0.964184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.045764 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.096348 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.046618 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.044481 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.044960 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.048642 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.077696 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.052938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1934 % Double Excitation Contribution : 4.8066 % ||T1||/||T2|| : 4.4503 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 | | 0.948600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.078283 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.106638 | | 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.046759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9026 % Double Excitation Contribution : 4.0974 % ||T1||/||T2|| : 4.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.967416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.131892 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.050449 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046984 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.045097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040484 ******************************************************************************* -------------------------- 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 0.3666990620 9.9783890666 2 0.6474080070 17.6168680202 3 0.7240695503 19.7029347287 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.031469098968202 @@ 3 2 -111.750760153967789 @@ 3 3 -111.674098610681312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3067 % Double Excitation Contribution (+/-): 0.1008 % / 0.5926 % ||T1||/||T2|| : 11.9678 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 | | 0.968261 | | 3 1 | 2 5 | 22 | | -0.204970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031325 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017560 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.024079 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023239 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.018361 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.017410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.2955 % / 0.9778 % ||T1||/||T2|| : 8.8055 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 | | 0.954358 | | 3 1 | 2 4 | 17 | | -0.237586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.025298 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.040065 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030443 | | 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.023322 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1547 % Double Excitation Contribution (+/-): 0.1371 % / 0.7082 % ||T1||/||T2|| : 10.8305 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 | | 0.206498 | | 3 1 | 2 5 | 22 | | 0.964866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022301 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025156 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.019989 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020050 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.018674 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.019227 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.037083 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.019923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018388 ******************************************************************************* -------------------------- 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 0.7120637700 19.3762408271 2 0.7127940963 19.3961140180 3 1.0453591728 28.4456700878 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.686104391021615 @@ 4 2 -111.685374064671549 @@ 4 3 -111.352808988231388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9975 % Double Excitation Contribution : 3.0025 % ||T1||/||T2|| : 5.6838 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 | | -0.675198 | | 3 2 | 1 1 | 11 | | 0.675198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041159 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041159 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041159 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3403 % Double Excitation Contribution : 5.6597 % ||T1||/||T2|| : 4.0828 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 | | 0.668693 | | 3 2 | 1 1 | 11 | | 0.668693 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.134072 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.048448 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.048448 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.051547 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.051547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194258 Printed all double excitations greater than 0.047580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5949 % Double Excitation Contribution : 54.4051 % ||T1||/||T2|| : 0.9155 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 | | 0.160803 | | 2 3 | 2 1 | 17 | | 0.435006 | | 3 2 | 1 1 | 11 | | 0.160801 | | 3 2 | 2 1 | 12 | | 0.434995 | | 4 1 | 1 5 | 9 | | 0.158630 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.619722 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.219805 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.219803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.135048 Printed all double excitations greater than 0.147520 ******************************************************************************* -------------------------- 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 0.6810628668 18.5326633402 2 0.7031631953 19.1340438694 3 1.0223487099 27.8195235421 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.717105294186027 @@ 4 2 -111.695004965714986 @@ 4 3 -111.375819451092511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1958 % Double Excitation Contribution (+/-): 0.1534 % / 0.6508 % ||T1||/||T2|| : 11.1063 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 | | 0.675614 | | 3 2 | 1 1 | 11 | | 0.675613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.019713 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.019714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3353 % Double Excitation Contribution (+/-): 0.1818 % / 1.4830 % ||T1||/||T2|| : 7.6857 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 | | 0.678950 | | 3 2 | 1 1 | 11 | | -0.678947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.071911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0009 % Double Excitation Contribution (+/-): 4.1939 % / 87.8052 % ||T1||/||T2|| : 0.2949 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 | | 0.170417 | | 2 3 | 2 1 | 17 | | -0.098362 | | 3 2 | 1 1 | 11 | | -0.170435 | | 3 2 | 2 1 | 12 | | 0.098275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.807674 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.227354 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.227358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9128 Printed all single excitations greater than 0.056572 Printed all double excitations greater than 0.191832 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 : -112.3981681610084848 Iter. 1: Coupled cluster CC3 energy : -112.4032312679751442 Iter. 2: Coupled cluster CC3 energy : -112.4033146002435615 Iter. 3: Coupled cluster CC3 energy : -112.4034517990110231 Iter. 4: Coupled cluster CC3 energy : -112.4034646006170703 Iter. 5: Coupled cluster CC3 energy : -112.4034628786947678 Iter. 6: Coupled cluster CC3 energy : -112.4034630009544600 Iter. 7: Coupled cluster CC3 energy : -112.4034629870669022 Iter. 8: Coupled cluster CC3 energy : -112.4034629871698598 CC3 energy converged to within 0.10D-07 is -112.403462987170 Final 2-norm of the CC vector function: 3.46126754D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.1388810991 Total RSTAR energy: -112.3981681610 Total CC3 energy: -112.4034629872 +--------------------------------------------+ ! 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= 0.785073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5686406962 15.4735004629 2 0.7102880407 19.3279207748 3 0.7846929139 21.3525803669 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.834822290926340 @@ 1 2 -111.693174946487034 @@ 1 3 -111.618770073272714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7232 % Double Excitation Contribution : 5.2768 % ||T1||/||T2|| : 4.2368 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 | | 0.967713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122409 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.050128 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.055111 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.078156 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.055111 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.078156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6544 % Double Excitation Contribution : 5.3456 % ||T1||/||T2|| : 4.2080 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 | | 0.669761 | | 3 3 | 1 1 | 61 | | -0.669761 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.053024 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.053024 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085645 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057006 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.085645 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.057006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.194581 Printed all double excitations greater than 0.046241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2676 % Double Excitation Contribution : 4.7324 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.563933 | | 1 1 | 2 5 | 46 | | 0.627874 | | 2 2 | 1 1 | 56 | | -0.319114 | | 3 3 | 1 1 | 61 | | -0.319114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.052277 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045678 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045678 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.071624 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.071624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043508 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= 0.784693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568641 15.473507 2 0.710288 19.327927 3 0.784693 21.352576 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.618770229113366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7232 % Double Excitation Contribution : 5.2768 % ||T1||/||T2|| : 4.2368 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 | | 0.967713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122409 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.050128 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.055111 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.078156 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.055111 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.078156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6544 % Double Excitation Contribution : 5.3456 % ||T1||/||T2|| : 4.2080 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 | | 0.669761 | | 3 3 | 1 1 | 61 | | -0.669761 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.053024 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.053024 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085645 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057006 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.085645 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.057006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.194581 Printed all double excitations greater than 0.046241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2676 % Double Excitation Contribution : 4.7324 % ||T1||/||T2|| : 4.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.563933 | | 1 1 | 2 5 | 46 | | 0.627874 | | 2 2 | 1 1 | 56 | | -0.319114 | | 3 3 | 1 1 | 61 | | -0.319114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.052277 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045678 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045678 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.071624 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.071624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043508 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= 0.710288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568714 15.475487 2 0.710396 19.330851 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= 0.710396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568714 15.475485 2 0.710396 19.330850 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.693067315997112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7386 % Double Excitation Contribution : 5.2614 % ||T1||/||T2|| : 4.2434 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 | | 0.967792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122219 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.050117 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.055012 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.078043 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.055012 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.078043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194668 Printed all double excitations greater than 0.045875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6880 % Double Excitation Contribution : 5.3120 % ||T1||/||T2|| : 4.2220 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 | | 0.669883 | | 3 3 | 1 1 | 61 | | -0.669883 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.052892 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052892 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085086 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.056787 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.085086 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.056787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194615 Printed all double excitations greater than 0.046096 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568843 15.479000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568843 15.478998 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 -111.834620263485078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7662 % Double Excitation Contribution : 5.2338 % ||T1||/||T2|| : 4.2552 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 | | 0.967933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.121891 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.050093 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.054829 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077842 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.054829 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194696 Printed all double excitations greater than 0.045755 -------------------------- 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= 0.680401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5427783694 14.7697507517 2 0.6442226030 17.5301887668 3 0.6798584481 18.4998894395 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.860684617728836 @@ 1 2 -111.759240384176664 @@ 1 3 -111.723604539073563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.1987 % / 1.0721 % ||T1||/||T2|| : 8.8144 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 | | 0.988010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046464 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023218 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027075 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.039092 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027075 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.039092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1781 % Double Excitation Contribution (+/-): 0.2727 % / 0.5492 % ||T1||/||T2|| : 10.9848 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 | | 0.653558 | | 3 3 | 1 1 | 61 | | 0.653558 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.030102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4535 % Double Excitation Contribution (+/-): 0.1074 % / 0.4391 % ||T1||/||T2|| : 13.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | -0.971750 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016176 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | -0.020017 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.014899 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016176 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | -0.020017 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.014899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014785 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= 0.679858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542778 14.769753 2 0.644222 17.530180 3 0.679859 18.499892 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.723604434458679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.1987 % / 1.0721 % ||T1||/||T2|| : 8.8144 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 | | 0.988010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046464 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023218 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027075 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.039092 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027075 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.039092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1781 % Double Excitation Contribution (+/-): 0.2727 % / 0.5492 % ||T1||/||T2|| : 10.9848 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 | | 0.653558 | | 3 3 | 1 1 | 61 | | 0.653558 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.030102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4535 % Double Excitation Contribution (+/-): 0.1074 % / 0.4391 % ||T1||/||T2|| : 13.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | -0.971750 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016176 | | 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | -0.020017 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.014899 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016176 | | 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | -0.020017 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.014899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014785 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= 0.644222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542810 14.770600 2 0.644223 17.530211 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.759239575632520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7305 % Double Excitation Contribution (+/-): 0.1985 % / 1.0710 % ||T1||/||T2|| : 8.8190 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 | | 0.988015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046440 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023204 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027057 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.039071 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027057 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.039071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1790 % Double Excitation Contribution (+/-): 0.2723 % / 0.5487 % ||T1||/||T2|| : 10.9909 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 | | 0.653562 | | 3 3 | 1 1 | 61 | | 0.653562 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.030067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542898 14.773003 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.860565103674844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7344 % Double Excitation Contribution (+/-): 0.1979 % / 1.0677 % ||T1||/||T2|| : 8.8325 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 | | 0.988035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046368 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023168 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027007 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.039011 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027007 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.039011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022500 ******************************************************************************* -------------------------- 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= 0.767976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4581653027 12.4673120838 2 0.6904246557 18.7874105748 3 0.7656262990 20.8337513828 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.945297684457401 @@ 2 2 -111.713038331451941 @@ 2 3 -111.637836688191172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8231 % Double Excitation Contribution : 5.1769 % ||T1||/||T2|| : 4.2798 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 | | 0.961496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052872 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100676 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048297 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045779 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.085448 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057039 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049767 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194754 Printed all double excitations greater than 0.045506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9478 % Double Excitation Contribution : 6.0522 % ||T1||/||T2|| : 3.9399 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 | | 0.942099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050284 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.125335 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2492 % Double Excitation Contribution : 4.7508 % ||T1||/||T2|| : 4.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.144594 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.054231 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.048112 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043593 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= 0.765626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458168 12.467374 2 0.690422 18.787347 3 0.765629 20.833825 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.637833967437714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8231 % Double Excitation Contribution : 5.1769 % ||T1||/||T2|| : 4.2798 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 | | 0.961495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052872 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100676 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048296 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045779 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.085448 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057039 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049767 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194754 Printed all double excitations greater than 0.045506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9478 % Double Excitation Contribution : 6.0522 % ||T1||/||T2|| : 3.9399 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 | | 0.942098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050284 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.125335 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2492 % Double Excitation Contribution : 4.7508 % ||T1||/||T2|| : 4.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.964521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.144594 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.054231 | | 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.048112 | | 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043593 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= 0.690422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458247 12.469522 2 0.690401 18.786758 Converged root to diff. 0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.713062310149638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8356 % Double Excitation Contribution : 5.1644 % ||T1||/||T2|| : 4.2853 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 | | 0.961556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052655 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100570 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048269 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045759 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.085316 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.056965 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049682 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9817 % Double Excitation Contribution : 6.0183 % ||T1||/||T2|| : 3.9517 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 | | 0.942273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050065 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.124835 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.093872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193888 Printed all double excitations greater than 0.049064 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458470 12.475614 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458470 12.475609 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.944992774960497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8711 % Double Excitation Contribution : 5.1289 % ||T1||/||T2|| : 4.3008 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 | | 0.961726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052103 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100305 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048194 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045701 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084902 | | 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.056749 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049437 | | 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194804 Printed all double excitations greater than 0.045294 ******************************************************************************* -------------------------- 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= 0.724070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3657978587 9.9538660750 2 0.6486530110 17.6507463016 3 0.7220787522 19.6487623566 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.037665128516068 @@ 2 2 -111.754809976158768 @@ 2 3 -111.681384234945014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2293 % Double Excitation Contribution (+/-): 0.1103 % / 0.6604 % ||T1||/||T2|| : 11.3469 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 | | 0.968017 | | 2 1 | 2 5 | 22 | | -0.204522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032661 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018171 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019571 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.026720 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025096 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4206 % Double Excitation Contribution (+/-): 0.3703 % / 1.2091 % ||T1||/||T2|| : 7.8940 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 | | 0.952258 | | 2 1 | 2 4 | 17 | | -0.238067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029734 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036134 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.033335 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.047867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0396 % Double Excitation Contribution (+/-): 0.1586 % / 0.8018 % ||T1||/||T2|| : 10.1551 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 | | 0.207775 | | 2 1 | 2 5 | 22 | | 0.964177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024359 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025753 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.020509 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020273 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.022016 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.020675 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.040184 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.021799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019600 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= 0.722079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365799 9.953900 2 0.648648 17.650611 3 0.722080 19.648800 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.681382854113721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2293 % Double Excitation Contribution (+/-): 0.1103 % / 0.6604 % ||T1||/||T2|| : 11.3469 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 | | 0.968017 | | 2 1 | 2 5 | 22 | | -0.204521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032661 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018171 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019571 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.026720 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025096 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4206 % Double Excitation Contribution (+/-): 0.3703 % / 1.2091 % ||T1||/||T2|| : 7.8940 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 | | 0.952258 | | 2 1 | 2 4 | 17 | | -0.238067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029734 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036134 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.033335 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.047867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0396 % Double Excitation Contribution (+/-): 0.1586 % / 0.8018 % ||T1||/||T2|| : 10.1551 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 | | 0.207772 | | 2 1 | 2 5 | 22 | | 0.964177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024359 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025753 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.020509 | | 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020273 | | 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.022016 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.020675 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.040184 | | 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.021799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019600 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= 0.648648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365870 9.955822 2 0.648615 17.649709 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.754848113291843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2305 % Double Excitation Contribution (+/-): 0.1102 % / 0.6593 % ||T1||/||T2|| : 11.3561 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 | | 0.968025 | | 2 1 | 2 5 | 22 | | -0.204514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032635 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018164 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019544 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.026687 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025068 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4285 % Double Excitation Contribution (+/-): 0.3683 % / 1.2032 % ||T1||/||T2|| : 7.9142 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 | | 0.952318 | | 2 1 | 2 4 | 17 | | -0.238016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029613 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035975 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.033166 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.047663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025072 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366113 9.962453 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366113 9.962449 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.037349701218844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2357 % Double Excitation Contribution (+/-): 0.1096 % / 0.6546 % ||T1||/||T2|| : 11.3948 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 | | 0.968050 | | 2 1 | 2 5 | 22 | | -0.204515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032525 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018131 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019458 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.026532 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024951 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017485 ******************************************************************************* -------------------------- 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= 0.767976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4581653027 12.4673120838 2 0.6904246557 18.7874105748 3 0.7656262990 20.8337513828 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.945297684457401 @@ 3 2 -111.713038331451941 @@ 3 3 -111.637836688191172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8231 % Double Excitation Contribution : 5.1769 % ||T1||/||T2|| : 4.2798 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 | | 0.961496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052872 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100676 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048297 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045779 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049767 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052696 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.085448 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194754 Printed all double excitations greater than 0.045506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9478 % Double Excitation Contribution : 6.0522 % ||T1||/||T2|| : 3.9399 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 | | 0.942099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050284 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094328 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.125335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2492 % Double Excitation Contribution : 4.7508 % ||T1||/||T2|| : 4.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.144594 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.054231 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.048112 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043593 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= 0.765626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458168 12.467374 2 0.690422 18.787347 3 0.765629 20.833825 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.637833967437729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8231 % Double Excitation Contribution : 5.1769 % ||T1||/||T2|| : 4.2798 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 | | 0.961495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052872 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100676 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048296 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045779 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049767 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052696 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.085448 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194754 Printed all double excitations greater than 0.045506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9478 % Double Excitation Contribution : 6.0522 % ||T1||/||T2|| : 3.9399 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 | | 0.942098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050284 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094328 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.125335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2492 % Double Excitation Contribution : 4.7508 % ||T1||/||T2|| : 4.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.964521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.144594 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.054231 | | 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.048112 | | 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043593 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= 0.690422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458247 12.469522 2 0.690401 18.786758 Converged root to diff. 0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.713062310149624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8356 % Double Excitation Contribution : 5.1644 % ||T1||/||T2|| : 4.2853 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 | | 0.961556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052655 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100570 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048269 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045759 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049682 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052616 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.085316 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.056965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9817 % Double Excitation Contribution : 6.0183 % ||T1||/||T2|| : 3.9517 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 | | 0.942273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050065 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.093872 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.124835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193888 Printed all double excitations greater than 0.049064 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458470 12.475614 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458470 12.475609 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.944992774960497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8711 % Double Excitation Contribution : 5.1289 % ||T1||/||T2|| : 4.3008 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 | | 0.961726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052103 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100305 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048194 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045701 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049437 | | 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052395 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.084902 | | 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.056749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194804 Printed all double excitations greater than 0.045294 ******************************************************************************* -------------------------- 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= 0.724070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3657978587 9.9538660750 2 0.6486530110 17.6507463016 3 0.7220787522 19.6487623566 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.037665128516053 @@ 3 2 -111.754809976158768 @@ 3 3 -111.681384234945014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2293 % Double Excitation Contribution (+/-): 0.1103 % / 0.6604 % ||T1||/||T2|| : 11.3469 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 | | 0.968017 | | 3 1 | 2 5 | 22 | | -0.204522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032661 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018171 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026720 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025096 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019571 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4206 % Double Excitation Contribution (+/-): 0.3703 % / 1.2091 % ||T1||/||T2|| : 7.8940 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 | | 0.952258 | | 3 1 | 2 4 | 17 | | -0.238067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029734 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.047867 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036134 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.033335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0396 % Double Excitation Contribution (+/-): 0.1586 % / 0.8018 % ||T1||/||T2|| : 10.1551 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 | | 0.207775 | | 3 1 | 2 5 | 22 | | 0.964177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024359 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025753 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.020509 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.022016 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020273 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.020675 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.040184 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.021799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019600 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= 0.722079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365799 9.953900 2 0.648648 17.650611 3 0.722080 19.648800 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.681382854113735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2293 % Double Excitation Contribution (+/-): 0.1103 % / 0.6604 % ||T1||/||T2|| : 11.3469 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 | | 0.968017 | | 3 1 | 2 5 | 22 | | -0.204521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032661 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018171 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026720 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025096 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019571 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4206 % Double Excitation Contribution (+/-): 0.3703 % / 1.2091 % ||T1||/||T2|| : 7.8940 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 | | 0.952258 | | 3 1 | 2 4 | 17 | | -0.238067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029734 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.047867 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036134 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.033335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0396 % Double Excitation Contribution (+/-): 0.1586 % / 0.8018 % ||T1||/||T2|| : 10.1551 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 | | 0.207772 | | 3 1 | 2 5 | 22 | | 0.964177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024359 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025753 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.020509 | | 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.022016 | | 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020273 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.020675 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.040184 | | 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.021799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019600 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= 0.648648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365870 9.955822 2 0.648615 17.649709 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.754848113291828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2305 % Double Excitation Contribution (+/-): 0.1102 % / 0.6593 % ||T1||/||T2|| : 11.3561 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 | | 0.968025 | | 3 1 | 2 5 | 22 | | -0.204514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032635 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018164 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026687 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025068 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019544 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4285 % Double Excitation Contribution (+/-): 0.3683 % / 1.2032 % ||T1||/||T2|| : 7.9142 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 | | 0.952318 | | 3 1 | 2 4 | 17 | | -0.238016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029613 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.047663 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035975 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.033166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025072 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366113 9.962453 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366113 9.962449 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.037349701218844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2357 % Double Excitation Contribution (+/-): 0.1096 % / 0.6546 % ||T1||/||T2|| : 11.3948 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 | | 0.968050 | | 3 1 | 2 5 | 22 | | -0.204515 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032525 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018131 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026532 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024951 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019458 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017485 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.045359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7098583073 19.3162271336 2 0.7113740551 19.3574727303 3 0.9691598838 26.3721819586 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.693604679905462 @@ 4 2 -111.692088932070462 @@ 4 3 -111.434303103384309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4266 % Double Excitation Contribution : 7.5734 % ||T1||/||T2|| : 3.4934 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 | | 0.661824 | | 3 2 | 1 1 | 11 | | 0.661824 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.173893 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.057242 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.057242 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057437 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192278 Printed all double excitations greater than 0.055040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5182 % Double Excitation Contribution : 3.4818 % ||T1||/||T2|| : 5.2650 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 | | -0.673531 | | 3 2 | 1 1 | 11 | | 0.673531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.047077 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.047077 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.047077 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.047077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8733 % Double Excitation Contribution : 94.1267 % ||T1||/||T2|| : 0.2498 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 | | 0.131176 | | 3 2 | 1 1 | 11 | | 0.131176 | | 4 1 | 1 5 | 9 | | 0.150197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.865891 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.228830 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.228830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.048470 Printed all double excitations greater than 0.194038 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= 0.969160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709994 19.319933 2 0.711408 19.358400 3 0.971124 26.425639 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= 0.971124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709992 19.319853 2 0.711408 19.358389 3 0.971075 26.424301 Converged root to diff. 0.000049 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.432387766607704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4937 % Double Excitation Contribution : 7.5063 % ||T1||/||T2|| : 3.5103 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 | | 0.662069 | | 3 2 | 1 1 | 11 | | 0.662069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.172526 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.056984 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.056984 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057254 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5309 % Double Excitation Contribution : 3.4691 % ||T1||/||T2|| : 5.2750 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 | | -0.673583 | | 3 2 | 1 1 | 11 | | 0.673583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.046914 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.046914 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.046914 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.046914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8348 % Double Excitation Contribution : 94.1652 % ||T1||/||T2|| : 0.2489 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 | | 0.129992 | | 3 2 | 1 1 | 11 | | 0.129992 | | 4 1 | 1 5 | 9 | | 0.151140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.865647 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.229853 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.229853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.048310 Printed all double excitations greater than 0.194078 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= 0.711408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710393 19.330788 2 0.711521 19.361471 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= 0.711521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710393 19.330784 2 0.711521 19.361470 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.691942032733721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6937 % Double Excitation Contribution : 7.3063 % ||T1||/||T2|| : 3.5619 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 | | 0.662790 | | 3 2 | 1 1 | 11 | | 0.662790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.168390 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.056185 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.056185 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056709 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192555 Printed all double excitations greater than 0.054060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5704 % Double Excitation Contribution : 3.4296 % ||T1||/||T2|| : 5.3064 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 | | -0.673729 | | 3 2 | 1 1 | 11 | | 0.673729 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.046410 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.046410 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.046410 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.046410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037038 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710395 19.330821 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.693068377110563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6937 % Double Excitation Contribution : 7.3063 % ||T1||/||T2|| : 3.5619 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 | | 0.662790 | | 3 2 | 1 1 | 11 | | 0.662790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.168390 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.056185 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.056185 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056709 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192555 Printed all double excitations greater than 0.054060 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.022349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6812331604 18.5372972651 2 0.6998446195 19.0437408290 3 0.9407997970 25.6004647406 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.722229826736012 @@ 4 2 -111.703618367649554 @@ 4 3 -111.462663190177977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0738 % Double Excitation Contribution (+/-): 0.1759 % / 0.7503 % ||T1||/||T2|| : 10.3425 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 | | 0.675307 | | 3 2 | 1 1 | 11 | | 0.675307 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022493 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6899 % Double Excitation Contribution (+/-): 0.2131 % / 2.0969 % ||T1||/||T2|| : 6.5030 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 | | 0.676745 | | 3 2 | 1 1 | 11 | | -0.676745 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.096214 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.030683 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.030683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6283 % Double Excitation Contribution (+/-): 4.9268 % / 82.4449 % ||T1||/||T2|| : 0.3802 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 | | 0.235931 | | 2 3 | 2 1 | 17 | | -0.077662 | | 3 2 | 1 1 | 11 | | -0.235931 | | 3 2 | 2 1 | 12 | | 0.077662 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.219260 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.187607 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.219260 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.772798 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.196970 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.196970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.071073 Printed all double excitations greater than 0.186946 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= 0.940800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681248 18.537711 2 0.700007 19.048150 3 0.942912 25.657941 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= 0.942912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681250 18.537746 2 0.700005 19.048105 3 0.942859 25.656497 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.460604052299288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0769 % Double Excitation Contribution (+/-): 0.1753 % / 0.7479 % ||T1||/||T2|| : 10.3598 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 | | 0.675329 | | 3 2 | 1 1 | 11 | | 0.675329 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022426 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7147 % Double Excitation Contribution (+/-): 0.2122 % / 2.0731 % ||T1||/||T2|| : 6.5389 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 | | 0.676829 | | 3 2 | 1 1 | 11 | | -0.676829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.095318 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.030520 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.030520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3764 % Double Excitation Contribution (+/-): 4.9374 % / 82.6861 % ||T1||/||T2|| : 0.3758 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 | | 0.233508 | | 2 3 | 2 1 | 17 | | -0.076997 | | 3 2 | 1 1 | 11 | | -0.233508 | | 3 2 | 2 1 | 12 | | 0.076997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.219190 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.187741 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.219190 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.773608 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.198177 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.198177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.070360 Printed all double excitations greater than 0.187215 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= 0.700005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681289 18.538812 2 0.700419 19.059366 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= 0.700419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681289 18.538818 2 0.700419 19.059366 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 -111.703044136494981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0864 % Double Excitation Contribution (+/-): 0.1736 % / 0.7400 % ||T1||/||T2|| : 10.4142 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 | | 0.675365 | | 3 2 | 1 1 | 11 | | 0.675365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022190 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7792 % Double Excitation Contribution (+/-): 0.2098 % / 2.0110 % ||T1||/||T2|| : 6.6355 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 | | 0.677046 | | 3 2 | 1 1 | 11 | | -0.677046 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.092934 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.030064 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.030064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029805 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.681289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681298 18.539070 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.722164663683387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0871 % Double Excitation Contribution (+/-): 0.1734 % / 0.7395 % ||T1||/||T2|| : 10.4182 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 | | 0.675365 | | 3 2 | 1 1 | 11 | | 0.675365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022179 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019109 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.1388810991 Total MP2 energy: -112.3846682641 Total CC2 energy: -112.3859886226 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5746852 | 15.63798 | 126128.812 | 97.20 | | ^1A1 | 2 | 0.7220827 | 19.64887 | 158478.828 | 97.92 | | ^1A1 | 3 | 0.7881549 | 21.44678 | 172979.997 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5469685 | 14.88377 | 120045.713 | 99.27 | | ^3A1 | 2 | 0.6485480 | 17.64789 | 142339.828 | 99.44 | | ^3A1 | 3 | 0.6795142 | 18.49052 | 149136.118 | 99.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4649058 | 12.65073 | 102035.020 | 97.35 | | ^1B1 | 2 | 0.6887386 | 18.74153 | 151160.658 | 96.15 | | ^1B1 | 3 | 0.7734876 | 21.04767 | 169760.910 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3666724 | 9.97766 | 80475.292 | 99.55 | | ^3B1 | 2 | 0.6466528 | 17.59632 | 141923.884 | 98.84 | | ^3B1 | 3 | 0.7282191 | 19.81585 | 159825.610 | 99.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4649058 | 12.65073 | 102035.020 | 97.35 | | ^1B2 | 2 | 0.6887386 | 18.74153 | 151160.658 | 96.15 | | ^1B2 | 3 | 0.7734876 | 21.04767 | 169760.910 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3666724 | 9.97766 | 80475.292 | 99.55 | | ^3B2 | 2 | 0.6466528 | 17.59632 | 141923.884 | 98.84 | | ^3B2 | 3 | 0.7282191 | 19.81585 | 159825.610 | 99.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7152494 | 19.46293 | 156979.093 | 97.83 | | ^1A2 | 2 | 0.7220831 | 19.64888 | 158478.911 | 97.40 | | ^1A2 | 3 | 1.0610697 | 28.87317 | 232877.876 | 97.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6846075 | 18.62912 | 150253.967 | 99.37 | | ^3A2 | 2 | 0.7134855 | 19.41493 | 156591.961 | 99.20 | | ^3A2 | 3 | 1.0400187 | 28.30035 | 228257.719 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8113034648 2 ^1A1 -111.6639059462 3 ^1A1 -111.5978337570 1 ^3A1 -111.8390201027 2 ^3A1 -111.7374406397 3 ^3A1 -111.7064744627 1 ^1B1 -111.9210828582 2 ^1B1 -111.6972499823 3 ^1B1 -111.6125009973 1 ^3B1 -112.0193162108 2 ^3B1 -111.7393358216 3 ^3B1 -111.6577695529 1 ^1B2 -111.9210828582 2 ^1B2 -111.6972499823 3 ^1B2 -111.6125009973 1 ^3B2 -112.0193162108 2 ^3B2 -111.7393358216 3 ^3B2 -111.6577695529 1 ^1A2 -111.6707392383 2 ^1A2 -111.6639055652 3 ^1A2 -111.3249189373 1 ^3A2 -111.7013811703 2 ^3A2 -111.6725031449 3 ^3A2 -111.3459699231 Total SCF energy: -112.1388810991 Total RSTAR energy: -112.3859886226 Total CCSD energy: -112.3981681610 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5699052 | 15.50791 | 125079.737 | 95.41 | | ^1A1 | 2 | 0.7127944 | 19.39612 | 156440.297 | 95.76 | | ^1A1 | 3 | 0.7850730 | 21.36292 | 172303.611 | 96.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5438682 | 14.79941 | 119365.268 | 98.88 | | ^3A1 | 2 | 0.6434080 | 17.50802 | 141211.740 | 99.27 | | ^3A1 | 3 | 0.6804011 | 18.51466 | 149330.785 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4595577 | 12.50520 | 100861.249 | 95.41 | | ^1B1 | 2 | 0.6897541 | 18.76916 | 151383.527 | 95.19 | | ^1B1 | 3 | 0.7679765 | 20.89770 | 168551.354 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3666991 | 9.97839 | 80481.141 | 99.31 | | ^3B1 | 2 | 0.6474080 | 17.61687 | 142089.632 | 98.73 | | ^3B1 | 3 | 0.7240696 | 19.70293 | 158914.896 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4595577 | 12.50520 | 100861.249 | 95.41 | | ^1B2 | 2 | 0.6897541 | 18.76916 | 151383.527 | 95.19 | | ^1B2 | 3 | 0.7679765 | 20.89770 | 168551.354 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3666991 | 9.97839 | 80481.141 | 99.31 | | ^3B2 | 2 | 0.6474080 | 17.61687 | 142089.632 | 98.73 | | ^3B2 | 3 | 0.7240696 | 19.70293 | 158914.896 | 99.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7120638 | 19.37624 | 156279.932 | 97.00 | | ^1A2 | 2 | 0.7127941 | 19.39611 | 156440.220 | 94.34 | | ^1A2 | 3 | 1.0453592 | 28.44567 | 229429.817 | 45.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6810629 | 18.53266 | 149476.020 | 99.20 | | ^3A2 | 2 | 0.7031632 | 19.13404 | 154326.482 | 98.34 | | ^3A2 | 3 | 1.0223487 | 27.81952 | 224379.604 | 8.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8282629429 2 ^1A1 -111.6853737136 3 ^1A1 -111.6130951387 1 ^3A1 -111.8542999769 2 ^3A1 -111.7547601273 3 ^3A1 -111.7177670332 1 ^1B1 -111.9386104937 2 ^1B1 -111.7084140527 3 ^1B1 -111.6301916783 1 ^3B1 -112.0314690990 2 ^3B1 -111.7507601540 3 ^3B1 -111.6740986107 1 ^1B2 -111.9386104937 2 ^1B2 -111.7084140527 3 ^1B2 -111.6301916783 1 ^3B2 -112.0314690990 2 ^3B2 -111.7507601540 3 ^3B2 -111.6740986107 1 ^1A2 -111.6861043910 2 ^1A2 -111.6853740647 3 ^1A2 -111.3528089882 1 ^3A2 -111.7171052942 2 ^3A2 -111.6950049657 3 ^3A2 -111.3758194511 Total SCF energy: -112.1388810991 Total RSTAR energy: -112.3981681610 Total CC3 energy: -112.4034629872 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5688427 | 15.47900 | 124846.546 | 94.77 | | ^1A1 | 2 | 0.7103957 | 19.33085 | 155913.827 | 94.69 | | ^1A1 | 3 | 0.7846928 | 21.35258 | 172220.152 | 95.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5428979 | 14.77300 | 119152.312 | 98.73 | | ^3A1 | 2 | 0.6442234 | 17.53021 | 141390.694 | 99.18 | | ^3A1 | 3 | 0.6798586 | 18.49989 | 149211.704 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4584702 | 12.47561 | 100622.580 | 94.87 | | ^1B1 | 2 | 0.6904007 | 18.78676 | 151525.433 | 93.98 | | ^1B1 | 3 | 0.7656290 | 20.83383 | 168036.145 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3661133 | 9.96245 | 80352.578 | 99.24 | | ^3B1 | 2 | 0.6486149 | 17.64971 | 142354.509 | 98.43 | | ^3B1 | 3 | 0.7220801 | 19.64880 | 158478.270 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4584702 | 12.47561 | 100622.580 | 94.87 | | ^1B2 | 2 | 0.6904007 | 18.78676 | 151525.433 | 93.98 | | ^1B2 | 3 | 0.7656290 | 20.83383 | 168036.145 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3661133 | 9.96245 | 80352.578 | 99.24 | | ^3B2 | 2 | 0.6486149 | 17.64971 | 142354.509 | 98.43 | | ^3B2 | 3 | 0.7220801 | 19.64880 | 158478.270 | 99.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7103946 | 19.33082 | 155913.594 | 92.69 | | ^1A2 | 2 | 0.7115210 | 19.36147 | 156160.798 | 96.57 | | ^1A2 | 3 | 0.9710752 | 26.42430 | 213126.374 | 5.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6812983 | 18.53907 | 149527.697 | 99.09 | | ^3A2 | 2 | 0.7004189 | 19.05937 | 153724.168 | 97.78 | | ^3A2 | 3 | 0.9428589 | 25.65650 | 206933.615 | 12.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8346202635 2 ^1A1 -111.6930673160 3 ^1A1 -111.6187702291 1 ^3A1 -111.8605651037 2 ^3A1 -111.7592395756 3 ^3A1 -111.7236044345 1 ^1B1 -111.9449927750 2 ^1B1 -111.7130623101 3 ^1B1 -111.6378339674 1 ^3B1 -112.0373497012 2 ^3B1 -111.7548481133 3 ^3B1 -111.6813828541 1 ^1B2 -111.9449927750 2 ^1B2 -111.7130623101 3 ^1B2 -111.6378339674 1 ^3B2 -112.0373497012 2 ^3B2 -111.7548481133 3 ^3B2 -111.6813828541 1 ^1A2 -111.6930683771 2 ^1A2 -111.6919420327 3 ^1A2 -111.4323877666 1 ^3A2 -111.7221646637 2 ^3A2 -111.7030441365 3 ^3A2 -111.4606040523 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1114.526 144.436 Date and time (Linux) : Wed Oct 9 14:39:15 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 35 seconds Total wall time used in DALTON: 2 minutes 25 seconds Date and time (Linux) : Wed Oct 9 14:39:15 2019 Host name : nazare063.cluster