************************************************************************ *************** 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 14:39:26 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 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 .FREEZE 2 0 *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 1.800 ******************************************************************* *********** 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 0.77156869 Isotope 1 6 : 0.00000000 0.00000000 -1.02843131 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.220586 0.000000 1.000000 0.000000 IC 6.220586 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 81242.99 MHz ( 2.709974 cm-1) @ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.690547 -11.364354 -1.650955 -0.788165 -0.419139 -0.091740 Huckel EWMO eigenvalues for symmetry : 2 -0.756430 -0.266670 Huckel EWMO eigenvalues for symmetry : 3 -0.756430 -0.266670 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:26 2019 Host name : nazare064.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.227666822 2.79D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.001565 @ MULPOP C 0.03; O -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.630481588 6.62D-01 -4.03D-01 5 1 1 0 Virial theorem: -V/T = 1.981561 @ MULPOP C -0.02; O 0.02; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.649394669 1.73D-01 -1.89D-02 5 1 1 0 Virial theorem: -V/T = 1.989961 @ MULPOP C -0.12; O 0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.651156109 7.85D-02 -1.76D-03 5 1 1 0 Virial theorem: -V/T = 1.988458 @ MULPOP C -0.07; O 0.07; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.651444930 9.42D-03 -2.89D-04 5 1 1 0 Virial theorem: -V/T = 1.989066 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 6 -112.651451713 9.98D-04 -6.78D-06 5 1 1 0 Virial theorem: -V/T = 1.989013 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 7 -112.651451798 9.47D-05 -8.41D-08 5 1 1 0 Virial theorem: -V/T = 1.989019 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 8 -112.651451798 1.02D-05 -7.24D-10 5 1 1 0 Virial theorem: -V/T = 1.989019 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 9 -112.651451798 1.23D-06 -6.22D-12 5 1 1 0 Virial theorem: -V/T = 1.989019 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 10 -112.651451798 2.92D-07 -8.53D-14 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.651451798248 2.92D-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 -20.66178171 -11.29854501 -1.64768985 -0.81743596 -0.52170875 0.38858167 0.66546014 0.99959526 1.34574589 1.36618203 1.88267309 2.70237428 2.86109530 2.98280719 4.13028221 6.21797774 2 B1 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915 3.61596872 3 B2 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915 3.61596872 4 A2 1.34574589 2.98280719 E(LUMO) : 0.23177547 au (symmetry 3) - E(HOMO) : -0.52170875 au (symmetry 1) ------------------------------------------ gap : 0.75348423 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.651451798248 @ Nuclear repulsion: 26.666666666667 @ Electronic energy: -139.318118464914 @ Final gradient norm: 0.000000291774 Date and time (Linux) : Wed Oct 9 14:39:26 2019 Host name : nazare064.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 -0.0004 1.0010 -0.0401 -0.0104 -0.0074 -0.0271 0.3995 2 C :s -0.0016 0.0108 0.4733 0.4326 0.6099 -0.1042 1.8042 3 C :s 0.0019 -0.0002 -0.1987 -0.2101 0.2716 2.0147 -2.9351 4 C :pz -0.0015 0.0074 0.3805 0.2483 -0.6572 0.1198 -0.8791 5 C :pz 0.0012 -0.0024 -0.1632 -0.1480 0.1352 1.7277 0.8730 6 C :dxx 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587 7 C :dyy 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587 8 C :dzz -0.0004 0.0001 0.0296 0.0110 -0.0205 0.0085 0.1716 9 O :s 1.0011 -0.0015 -0.0195 -0.0036 0.0027 0.0732 -0.0477 10 O :s 0.0074 0.0026 0.8023 -0.4574 -0.1332 -0.1478 -0.1033 11 O :s -0.0036 -0.0071 -0.2229 -0.1709 0.0220 -2.1462 0.4571 12 O :pz -0.0036 -0.0031 -0.3142 -0.8190 0.2449 -0.0163 0.2217 13 O :pz 0.0021 0.0038 0.1413 0.1150 -0.0421 0.4134 -0.4379 14 O :dxx -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101 15 O :dyy -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101 16 O :dzz -0.0002 0.0008 0.0231 0.0196 -0.0123 -0.0021 0.0131 Orbital 8 9 10 11 12 13 14 1 C :s 0.6513 0.0000 0.2878 -0.4118 -0.1071 -0.0545 0.0000 2 C :s 2.4416 0.0000 1.3087 -1.6769 1.6448 0.3184 0.0000 3 C :s -1.1538 -0.0000 -1.5765 -1.2525 -0.1637 0.3838 -0.0000 4 C :pz 0.5154 -0.0000 0.9027 -0.7534 -0.1361 -1.5903 -0.0000 5 C :pz -0.0681 0.0000 -1.1288 -1.0185 -0.2708 0.4385 0.0000 6 C :dxx 0.0047 -0.4845 0.2885 0.1061 -0.8361 -0.0667 0.1710 7 C :dyy 0.0047 0.4845 0.2885 0.1061 -0.8361 -0.0667 -0.1710 8 C :dzz 0.1703 -0.0000 -0.4318 -0.1096 -0.5501 -1.1541 -0.0000 9 O :s -0.0302 0.0000 0.0033 -0.7281 -0.3289 0.7620 0.0000 10 O :s -0.2789 0.0000 -0.3652 -2.7760 -1.3334 2.8531 0.0000 11 O :s -0.8947 -0.0000 0.8728 6.3728 2.5136 -1.5327 -0.0000 12 O :pz -0.7182 -0.0000 0.4471 -0.6002 0.5196 -1.3123 -0.0000 13 O :pz 2.0959 0.0000 0.1191 -0.6453 -1.2612 0.7373 0.0000 14 O :dxx -0.0298 -0.0548 -0.0422 -0.0818 -0.0674 0.1338 -0.5109 15 O :dyy -0.0298 0.0548 -0.0422 -0.0818 -0.0674 0.1338 0.5109 16 O :dzz -0.0074 0.0000 0.0648 -0.2526 -0.0027 -0.0805 0.0000 Orbital 15 1 C :s 1.1369 2 C :s 4.1960 3 C :s -1.3542 4 C :pz 2.3125 5 C :pz -0.6443 6 C :dxx -0.1675 7 C :dyy -0.1675 8 C :dzz 0.2037 9 O :s 0.0615 10 O :s 0.0876 11 O :s -2.8825 12 O :pz 0.9992 13 O :pz 0.9169 14 O :dxx 0.3799 15 O :dyy 0.3799 16 O :dzz -0.7398 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766 2 C :px -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506 3 C :dxz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153 4 O :px 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501 5 O :px -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400 6 O :dxz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766 2 C :py -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506 3 C :dyz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153 4 O :py 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501 5 O :py -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400 6 O :dyz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9691 -0.3419 2 O :dxy -0.1096 1.0217 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:39:26 2019 Host name : nazare064.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6618 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2985 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.9129373303520936 Iter. 1: Coupled cluster CC2 energy : -112.9128019403051582 Iter. 2: Coupled cluster CC2 energy : -112.9153433243181581 Iter. 3: Coupled cluster CC2 energy : -112.9158303828631205 Iter. 4: Coupled cluster CC2 energy : -112.9157928115074867 Iter. 5: Coupled cluster CC2 energy : -112.9157906097560726 Iter. 6: Coupled cluster CC2 energy : -112.9157914113599759 Iter. 7: Coupled cluster CC2 energy : -112.9157913334912706 Iter. 8: Coupled cluster CC2 energy : -112.9157913144113792 Iter. 9: Coupled cluster CC2 energy : -112.9157913178266313 CC2 energy converged to within 0.10D-07 is -112.915791317827 Final 2-norm of the CC vector function: 2.23980223D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6514517982 Total MP2 energy: -112.9129373304 Total CC2 energy: -112.9157913178 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5494330309 14.9508333027 2 0.5856454196 15.9362225238 3 0.6992678189 19.0280452869 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.366358286881152 @@ 1 2 -112.330145898215989 @@ 1 3 -112.216523498883220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7740 % Double Excitation Contribution : 2.2260 % ||T1||/||T2|| : 6.6275 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 | 34 | | 0.686039 | | 3 3 | 1 1 | 39 | | -0.686039 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.050015 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.050015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8534 % Double Excitation Contribution : 3.1466 % ||T1||/||T2|| : 5.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.960515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.091153 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.056690 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.051540 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.056690 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.051540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6233 % Double Excitation Contribution : 3.3767 % ||T1||/||T2|| : 5.3493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.235697 | | 1 1 | 2 3 | 24 | | 0.205346 | | 2 2 | 1 1 | 34 | | 0.634353 | | 3 3 | 1 1 | 39 | | 0.634353 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.055742 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.090780 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.055742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036752 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4697907693 12.7836571228 2 0.5064515448 13.7812475692 3 0.5559562190 15.1283382783 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.446000548488229 @@ 1 2 -112.409339773029714 @@ 1 3 -112.359835098858667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4000 % Double Excitation Contribution (+/-): 0.2691 % / 0.3309 % ||T1||/||T2|| : 12.8716 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 | 34 | | 0.679239 | | 3 3 | 1 1 | 39 | | 0.679239 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.032352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.1596 % / 0.5152 % ||T1||/||T2|| : 12.1323 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 | 34 | | -0.685415 | | 3 3 | 1 1 | 39 | | 0.685415 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.038527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1429 % Double Excitation Contribution (+/-): 0.2267 % / 0.6303 % ||T1||/||T2|| : 10.7552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.033197 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.026450 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.025655 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.026450 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.025655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018516 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4020516160 10.9403809943 2 0.6106498400 16.6166274145 3 0.7746760919 21.0800087745 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.513739701861539 @@ 2 2 -112.305141477809144 @@ 2 3 -112.141115225943608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9783 % Double Excitation Contribution : 3.0217 % ||T1||/||T2|| : 5.6652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.047164 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.043657 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.038654 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066414 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049832 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.034932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0108 % Double Excitation Contribution : 4.9892 % ||T1||/||T2|| : 4.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.946338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092339 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.110723 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.050144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194947 Printed all double excitations greater than 0.044673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3170 % Double Excitation Contribution : 2.6830 % ||T1||/||T2|| : 6.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.747981 | | 2 1 | 2 3 | 12 | | -0.628880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.062986 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.056957 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.038561 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.046049 | | 1 1 2 1 | 10 2 1 3 | 25 24 | 669 | 0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032760 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3016727713 8.2089336848 2 0.5565926611 15.1456567506 3 0.7401565753 20.1406849468 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.614118546554067 @@ 2 2 -112.359198656691021 @@ 2 3 -112.175634742496072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4595 % Double Excitation Contribution (+/-): 0.1351 % / 0.4054 % ||T1||/||T2|| : 13.5650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020166 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.014808 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.024033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6124 % Double Excitation Contribution (+/-): 0.4158 % / 0.9718 % ||T1||/||T2|| : 8.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.967582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.037325 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.046275 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4442 % Double Excitation Contribution (+/-): 0.1555 % / 0.4003 % ||T1||/||T2|| : 13.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.449968 | | 2 1 | 2 3 | 12 | | 0.865139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.015083 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.016917 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021710 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.014946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014911 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4020516160 10.9403809943 2 0.6106498400 16.6166274145 3 0.7746760919 21.0800087745 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.513739701861539 @@ 3 2 -112.305141477809144 @@ 3 3 -112.141115225943608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9783 % Double Excitation Contribution : 3.0217 % ||T1||/||T2|| : 5.6652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.038654 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.047164 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.043657 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049832 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066414 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.034932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0108 % Double Excitation Contribution : 4.9892 % ||T1||/||T2|| : 4.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.946338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.110723 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.092339 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.050144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194947 Printed all double excitations greater than 0.044673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3170 % Double Excitation Contribution : 2.6830 % ||T1||/||T2|| : 6.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.747981 | | 3 1 | 2 3 | 12 | | -0.628880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.062986 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.046049 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.056957 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.038561 | | 1 1 3 1 | 10 5 1 3 | 27 27 | 755 | 0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032760 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3016727713 8.2089336848 2 0.5565926611 15.1456567506 3 0.7401565753 20.1406849468 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.614118546554067 @@ 3 2 -112.359198656691035 @@ 3 3 -112.175634742496086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4595 % Double Excitation Contribution (+/-): 0.1351 % / 0.4054 % ||T1||/||T2|| : 13.5650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020166 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.024033 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.014808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6124 % Double Excitation Contribution (+/-): 0.4158 % / 0.9718 % ||T1||/||T2|| : 8.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.967582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039404 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.046275 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.037325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4442 % Double Excitation Contribution (+/-): 0.1555 % / 0.4003 % ||T1||/||T2|| : 13.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.449968 | | 3 1 | 2 3 | 12 | | 0.865139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.015083 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.016917 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021710 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.014946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014911 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386349922 14.6570037206 2 0.5494329155 14.9508301612 3 0.9701064367 26.3979389747 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.377156325668167 @@ 4 2 -112.366358402327805 @@ 4 3 -111.945684881087601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5828 % Double Excitation Contribution : 2.4172 % ||T1||/||T2|| : 6.3538 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 | 12 | | 0.683223 | | 3 2 | 1 1 | 7 | | -0.683221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.044409 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.044409 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.044407 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.044407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.031095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0748 % Double Excitation Contribution : 2.9252 % ||T1||/||T2|| : 5.7607 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 | 12 | | 0.683599 | | 3 2 | 1 1 | 7 | | 0.683565 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.039263 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.052385 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.047280 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.047283 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.052388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7327 % Double Excitation Contribution : 4.2673 % ||T1||/||T2|| : 4.7365 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 | 13 | | 0.681504 | | 3 2 | 2 1 | 8 | | 0.681479 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.063663 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.065302 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.063666 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.065306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041315 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5064510601 13.7812343811 2 0.5363548911 14.5949590151 3 0.9581956052 26.0738287603 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.409340257683411 @@ 4 2 -112.379436426710569 @@ 4 3 -111.957595712668038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.1596 % / 0.5152 % ||T1||/||T2|| : 12.1323 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 | 12 | | 0.685406 | | 3 2 | 1 1 | 7 | | 0.685424 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020533 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.017992 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.017991 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1361 % Double Excitation Contribution (+/-): 0.1861 % / 0.6779 % ||T1||/||T2|| : 10.7122 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 | 12 | | 0.688542 | | 3 2 | 1 1 | 7 | | -0.688541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.019189 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.024901 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.019755 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019755 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8142 % Double Excitation Contribution (+/-): 0.2566 % / 0.9292 % ||T1||/||T2|| : 9.1284 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 | 13 | | 0.688827 | | 3 2 | 2 1 | 8 | | 0.688788 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.029684 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.030533 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.029684 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.030533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021779 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9157913178266313 Iter. 1: Coupled cluster CCSD energy : -112.9189007082210736 Iter. 2: Coupled cluster CCSD energy : -112.9246989729934540 Iter. 3: Coupled cluster CCSD energy : -112.9248597273023051 Iter. 4: Coupled cluster CCSD energy : -112.9248930184815407 Iter. 5: Coupled cluster CCSD energy : -112.9249083771887001 Iter. 6: Coupled cluster CCSD energy : -112.9249063562231896 Iter. 7: Coupled cluster CCSD energy : -112.9249065352048262 Iter. 8: Coupled cluster CCSD energy : -112.9249065592090346 Iter. 9: Coupled cluster CCSD energy : -112.9249065254487618 Iter. 10: Coupled cluster CCSD energy : -112.9249065149914912 Iter. 11: Coupled cluster CCSD energy : -112.9249065119448971 CCSD energy converged to within 0.10D-07 is -112.924906511945 Final 2-norm of the CC vector function: 5.78904288D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6514517982 Total RSTAR energy: -112.9157913178 Total CCSD energy: -112.9249065119 +--------------------------------------------+ ! 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: 1937 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 0.5372391242 14.6190202200 2 0.5818047778 15.8317133444 3 0.6999227017 19.0458655535 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.387667387790842 @@ 1 2 -112.343101734128240 @@ 1 3 -112.224983810236068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6793 % Double Excitation Contribution : 4.3207 % ||T1||/||T2|| : 4.7058 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 | 34 | | 0.677101 | | 3 3 | 1 1 | 39 | | -0.677101 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.067533 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067533 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.060982 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.060982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6730 % Double Excitation Contribution : 5.3270 % ||T1||/||T2|| : 4.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.951119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.116155 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.073155 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.067641 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073155 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.067641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7691 % Double Excitation Contribution : 5.2309 % ||T1||/||T2|| : 4.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.240966 | | 1 1 | 2 3 | 24 | | 0.221678 | | 2 2 | 1 1 | 34 | | 0.624850 | | 3 3 | 1 1 | 39 | | 0.624850 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.065179 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.078684 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065179 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.064679 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.050559 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.064679 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.050559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045743 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.4621711354 12.5763163368 2 0.5003885564 13.6162652618 3 0.5529614753 15.0468471567 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.462735376520385 @@ 1 2 -112.424517955570735 @@ 1 3 -112.371945036679705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2447 % Double Excitation Contribution (+/-): 0.3042 % / 0.4511 % ||T1||/||T2|| : 11.4628 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 | 34 | | 0.678568 | | 3 3 | 1 1 | 39 | | 0.678568 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.035476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1139 % Double Excitation Contribution (+/-): 0.1374 % / 0.7486 % ||T1||/||T2|| : 10.5763 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 | 34 | | -0.683766 | | 3 3 | 1 1 | 39 | | 0.683766 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.046675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6401 % Double Excitation Contribution (+/-): 0.1947 % / 1.1652 % ||T1||/||T2|| : 8.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.043163 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.036334 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.034520 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.036334 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.034520 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.027078 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.027078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023323 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3978134574 10.8250548345 2 0.6093573034 16.5814557045 3 0.7672662344 20.8783762969 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.527093054499019 @@ 2 2 -112.315549208524772 @@ 2 3 -112.157640277498004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7992 % Double Excitation Contribution : 5.2008 % ||T1||/||T2|| : 4.2694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.060110 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.056083 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.108286 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.064422 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.049019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6801 % Double Excitation Contribution : 7.3199 % ||T1||/||T2|| : 3.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.936274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.088648 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.124370 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.103962 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.056846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.192541 Printed all double excitations greater than 0.054111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7533 % Double Excitation Contribution : 5.2467 % ||T1||/||T2|| : 4.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.674457 | | 2 1 | 2 3 | 12 | | -0.689786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.060095 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.124165 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.060472 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.062178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194683 Printed all double excitations greater than 0.045811 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.3017576096 8.2112422544 2 0.5572560796 15.1637092865 3 0.7348139359 19.9953043325 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.623148902297018 @@ 2 2 -112.367650432301303 @@ 2 3 -112.190092576047434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1762 % Double Excitation Contribution (+/-): 0.1286 % / 0.6952 % ||T1||/||T2|| : 10.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027707 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.035754 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.024430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.3168 % / 1.2128 % ||T1||/||T2|| : 8.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964522 | | 2 1 | 2 2 | 7 | | -0.202915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032219 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048858 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8350 % Double Excitation Contribution (+/-): 0.1871 % / 0.9778 % ||T1||/||T2|| : 9.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.409450 | | 2 1 | 2 3 | 12 | | 0.883024 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023839 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.049923 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.024146 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026007 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.027183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021587 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3978134574 10.8250548345 2 0.6093573034 16.5814557045 3 0.7672662344 20.8783762969 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.527093054499034 @@ 3 2 -112.315549208524772 @@ 3 3 -112.157640277498004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7992 % Double Excitation Contribution : 5.2008 % ||T1||/||T2|| : 4.2694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.060110 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.056083 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.064422 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.108286 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.049019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6801 % Double Excitation Contribution : 7.3199 % ||T1||/||T2|| : 3.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.936274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.124370 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.056846 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.088648 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.103962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.192541 Printed all double excitations greater than 0.054111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7533 % Double Excitation Contribution : 5.2467 % ||T1||/||T2|| : 4.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.674457 | | 3 1 | 2 3 | 12 | | -0.689786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.060095 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.124165 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.060472 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.062178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194683 Printed all double excitations greater than 0.045811 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.3017576096 8.2112422544 2 0.5572560796 15.1637092865 3 0.7348139359 19.9953043325 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.623148902297032 @@ 3 2 -112.367650432301318 @@ 3 3 -112.190092576047434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1762 % Double Excitation Contribution (+/-): 0.1286 % / 0.6952 % ||T1||/||T2|| : 10.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027707 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.035754 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.024430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.3168 % / 1.2128 % ||T1||/||T2|| : 8.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964522 | | 3 1 | 2 2 | 7 | | -0.202915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039442 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.048858 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8350 % Double Excitation Contribution (+/-): 0.1871 % / 0.9778 % ||T1||/||T2|| : 9.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.409450 | | 3 1 | 2 3 | 12 | | 0.883024 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024146 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023839 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.049923 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026007 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.027183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021587 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.5330243188 14.5043295322 2 0.5372387041 14.6190087884 3 0.8899912075 24.2178926911 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.391882193143317 @@ 4 2 -112.387667807892470 @@ 4 3 -112.034915304433454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4422 % Double Excitation Contribution : 3.5578 % ||T1||/||T2|| : 5.2065 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 | 12 | | 0.678109 | | 3 2 | 1 1 | 7 | | -0.678109 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.056849 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.056849 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.056849 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9598 % Double Excitation Contribution : 6.0402 % ||T1||/||T2|| : 3.9441 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 | 12 | | 0.670989 | | 3 2 | 1 1 | 7 | | 0.670989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.120861 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.071377 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.062477 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062477 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.071377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193866 Printed all double excitations greater than 0.049154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7051 % Double Excitation Contribution : 97.2949 % ||T1||/||T2|| : 0.1667 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 | 12 | | 0.067831 | | 3 2 | 1 1 | 7 | | 0.067831 | | 4 1 | 1 2 | 3 | | -0.039940 | | 4 1 | 1 3 | 5 | | 0.125851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.293838 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.293838 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.819712 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.201537 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.201537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.032895 Printed all double excitations greater than 0.197276 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.5003864392 13.6162076517 2 0.5241011052 14.2615165387 3 0.8514289204 23.1685594806 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.424520072701171 @@ 4 2 -112.400805406737135 @@ 4 3 -112.073477591540339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1139 % Double Excitation Contribution (+/-): 0.1374 % / 0.7487 % ||T1||/||T2|| : 10.5761 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 | 12 | | 0.683766 | | 3 2 | 1 1 | 7 | | 0.683766 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.026735 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.019954 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019954 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.026735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.1608 % / 1.4654 % ||T1||/||T2|| : 7.7778 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 | 12 | | 0.684654 | | 3 2 | 1 1 | 7 | | -0.684654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.063159 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.034070 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5035 % Double Excitation Contribution (+/-): 6.6658 % / 89.8307 % ||T1||/||T2|| : 0.1905 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 | 12 | | 0.126743 | | 3 2 | 1 1 | 7 | | -0.126743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.313480 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.232813 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.313483 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.759525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.037435 Printed all double excitations greater than 0.196465 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9249065119448971 Iter. 1: Coupled cluster CC3 energy : -112.9324083201766200 Iter. 2: Coupled cluster CC3 energy : -112.9322281792270104 Iter. 3: Coupled cluster CC3 energy : -112.9324723723598112 Iter. 4: Coupled cluster CC3 energy : -112.9325096248202982 Iter. 5: Coupled cluster CC3 energy : -112.9325067245817138 Iter. 6: Coupled cluster CC3 energy : -112.9325073584677455 Iter. 7: Coupled cluster CC3 energy : -112.9325073702599838 Iter. 8: Coupled cluster CC3 energy : -112.9325073738351932 CC3 energy converged to within 0.10D-07 is -112.932507373835 Final 2-norm of the CC vector function: 6.22458375D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6514517982 Total RSTAR energy: -112.9249065119 Total CC3 energy: -112.9325073738 +--------------------------------------------+ ! 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: 1937 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= 0.699923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5351091556 14.5610608268 2 0.5777802142 15.7221993985 3 0.6953272799 18.9208177638 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.397398218254978 @@ 1 2 -112.354727159598596 @@ 1 3 -112.237180093979674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8549 % Double Excitation Contribution : 5.1451 % ||T1||/||T2|| : 4.2937 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 | 34 | | 0.674377 | | 3 3 | 1 1 | 39 | | -0.674377 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073502 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073502 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.074768 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.074768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8088 % Double Excitation Contribution : 6.1912 % ||T1||/||T2|| : 3.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.122341 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.081224 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.073073 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.081224 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.073073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193710 Printed all double excitations greater than 0.049764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1891 % Double Excitation Contribution : 6.8109 % ||T1||/||T2|| : 3.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.220122 | | 1 1 | 2 3 | 24 | | 0.218717 | | 2 2 | 1 1 | 34 | | 0.622825 | | 3 3 | 1 1 | 39 | | 0.622825 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.074412 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.092443 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.074412 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.085119 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.057876 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.085119 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.057876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.193069 Printed all double excitations greater than 0.052195 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= 0.695327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535114 14.561202 2 0.577790 15.722468 3 0.695322 18.920683 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.237185042527273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8549 % Double Excitation Contribution : 5.1451 % ||T1||/||T2|| : 4.2937 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 | 34 | | 0.674377 | | 3 3 | 1 1 | 39 | | -0.674377 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073502 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073502 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.074768 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.074768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8088 % Double Excitation Contribution : 6.1912 % ||T1||/||T2|| : 3.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.122340 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.081224 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.073073 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.081224 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.073073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193710 Printed all double excitations greater than 0.049764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1891 % Double Excitation Contribution : 6.8109 % ||T1||/||T2|| : 3.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.220122 | | 1 1 | 2 3 | 24 | | 0.218717 | | 2 2 | 1 1 | 34 | | 0.622824 | | 3 3 | 1 1 | 39 | | 0.622824 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.074412 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.092443 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.074412 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.085119 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.057876 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.085119 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.057876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.193069 Printed all double excitations greater than 0.052195 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= 0.577790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535341 14.567358 2 0.578077 15.730282 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= 0.578077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535340 14.567350 2 0.578077 15.730267 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.354430696836602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8999 % Double Excitation Contribution : 5.1001 % ||T1||/||T2|| : 4.3136 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 | 34 | | 0.674535 | | 3 3 | 1 1 | 39 | | -0.674535 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073198 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073198 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.073999 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.073999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8437 % Double Excitation Contribution : 6.1563 % ||T1||/||T2|| : 3.9043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.122081 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.080928 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.072871 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.080928 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.072871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049624 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535416 14.569408 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.397091462618960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9145 % Double Excitation Contribution : 5.0855 % ||T1||/||T2|| : 4.3201 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 | 34 | | 0.674586 | | 3 3 | 1 1 | 39 | | -0.674586 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073093 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073093 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.073747 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.073747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.045102 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.552961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4636698709 12.6170990028 2 0.5009557679 13.6316998734 3 0.5489930699 14.9388613543 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.468837502965201 @@ 1 2 -112.431551605901362 @@ 1 3 -112.383514303910417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1480 % Double Excitation Contribution (+/-): 0.3620 % / 0.4900 % ||T1||/||T2|| : 10.7877 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 | 34 | | 0.678832 | | 3 3 | 1 1 | 39 | | 0.678832 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.040487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.1494 % / 0.8568 % ||T1||/||T2|| : 9.9188 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 | 34 | | -0.683593 | | 3 3 | 1 1 | 39 | | 0.683593 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4287 % Double Excitation Contribution (+/-): 0.2180 % / 1.3533 % ||T1||/||T2|| : 7.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045012 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040005 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.036996 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040005 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.036996 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.030760 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.030760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025071 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= 0.548993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463668 12.617040 2 0.500955 13.631673 3 0.548999 14.939017 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.383508600805413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1480 % Double Excitation Contribution (+/-): 0.3620 % / 0.4900 % ||T1||/||T2|| : 10.7877 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 | 34 | | 0.678832 | | 3 3 | 1 1 | 39 | | 0.678832 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.040487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.1494 % / 0.8568 % ||T1||/||T2|| : 9.9188 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 | 34 | | -0.683593 | | 3 3 | 1 1 | 39 | | 0.683593 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.052571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4287 % Double Excitation Contribution (+/-): 0.2180 % / 1.3533 % ||T1||/||T2|| : 7.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045012 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040005 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.036996 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040005 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.036996 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.030760 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.030760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025071 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= 0.500955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463677 12.617282 2 0.500986 13.632530 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.431521106290376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1497 % Double Excitation Contribution (+/-): 0.3608 % / 0.4895 % ||T1||/||T2|| : 10.7983 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 | 34 | | 0.678836 | | 3 3 | 1 1 | 39 | | 0.678836 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.040393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.1491 % / 0.8549 % ||T1||/||T2|| : 9.9296 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 | 34 | | -0.683605 | | 3 3 | 1 1 | 39 | | 0.683605 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.052464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020040 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463684 12.617475 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.468823678889095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1513 % Double Excitation Contribution (+/-): 0.3596 % / 0.4891 % ||T1||/||T2|| : 10.8085 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 | 34 | | 0.678837 | | 3 3 | 1 1 | 39 | | 0.678837 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.040285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018425 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.767266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3945396268 10.7359693698 2 0.6074993725 16.5308988316 3 0.7645124772 20.8034427495 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.537967747076266 @@ 2 2 -112.325008001363685 @@ 2 3 -112.167994896666400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8921 % Double Excitation Contribution : 6.1079 % ||T1||/||T2|| : 3.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.947108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050944 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063273 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058104 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.121649 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073188 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.056419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193796 Printed all double excitations greater than 0.049428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8293 % Double Excitation Contribution : 10.1707 % ||T1||/||T2|| : 2.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.922295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.114155 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.154465 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.126794 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.070581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.189557 Printed all double excitations greater than 0.063783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5289 % Double Excitation Contribution : 6.4711 % ||T1||/||T2|| : 3.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.519518 | | 2 1 | 2 3 | 12 | | -0.805512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.058556 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.159452 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.053015 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.068508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193421 Printed all double excitations greater than 0.050877 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= 0.764512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394546 10.736145 2 0.607499 16.530889 3 0.764516 20.803548 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.167991024597342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8922 % Double Excitation Contribution : 6.1078 % ||T1||/||T2|| : 3.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.947106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050944 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063272 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058104 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.121647 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073187 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.056419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193796 Printed all double excitations greater than 0.049428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8292 % Double Excitation Contribution : 10.1708 % ||T1||/||T2|| : 2.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.922293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.114154 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.154464 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.126797 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.070583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.189557 Printed all double excitations greater than 0.063783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5289 % Double Excitation Contribution : 6.4711 % ||T1||/||T2|| : 3.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.519518 | | 2 1 | 2 3 | 12 | | -0.805512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.058556 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.159452 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.053015 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.068508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193421 Printed all double excitations greater than 0.050877 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= 0.607499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394921 10.746356 2 0.607609 16.533892 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= 0.607609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394921 10.746350 2 0.607609 16.533893 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.324897975902331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9350 % Double Excitation Contribution : 6.0650 % ||T1||/||T2|| : 3.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.947228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050494 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063142 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058037 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.121100 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.072833 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.056090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0170 % Double Excitation Contribution : 9.9830 % ||T1||/||T2|| : 3.0028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.923198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.112267 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.152403 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.125661 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.069766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.189755 Printed all double excitations greater than 0.063192 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395368 10.758500 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395367 10.758478 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.537140553916601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9872 % Double Excitation Contribution : 6.0128 % ||T1||/||T2|| : 3.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.947388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050011 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.062978 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.057957 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.120425 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.072425 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.055652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193894 Printed all double excitations greater than 0.049042 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.734814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2991451346 8.1401531933 2 0.5582067617 15.1895786622 3 0.7313853339 19.9020073271 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.633362239193488 @@ 2 2 -112.374300612100640 @@ 2 3 -112.201122039903780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0465 % Double Excitation Contribution (+/-): 0.1470 % / 0.8065 % ||T1||/||T2|| : 10.1921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029063 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.019742 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.040994 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.028378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9310 % Double Excitation Contribution (+/-): 0.4335 % / 1.6355 % ||T1||/||T2|| : 6.8798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961361 | | 2 1 | 2 2 | 7 | | -0.203285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.041751 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.061738 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.048899 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.029400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3603 % Double Excitation Contribution (+/-): 0.2547 % / 1.3850 % ||T1||/||T2|| : 7.7452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.347770 | | 2 1 | 2 3 | 12 | | 0.906316 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040453 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.060407 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.027044 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027293 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.034905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025610 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= 0.731385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299151 8.140325 2 0.558193 15.189213 3 0.731389 19.902115 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.201118096174397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0465 % Double Excitation Contribution (+/-): 0.1470 % / 0.8065 % ||T1||/||T2|| : 10.1921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029063 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.019742 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.040994 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.028378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9310 % Double Excitation Contribution (+/-): 0.4335 % / 1.6355 % ||T1||/||T2|| : 6.8798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961361 | | 2 1 | 2 2 | 7 | | -0.203285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.041751 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.061737 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.048899 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.029401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3603 % Double Excitation Contribution (+/-): 0.2547 % / 1.3850 % ||T1||/||T2|| : 7.7452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.347770 | | 2 1 | 2 3 | 12 | | 0.906316 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040453 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.060407 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.027044 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027293 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.034905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025610 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= 0.558193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299537 8.150815 2 0.558142 15.187816 Converged root to diff. 0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.374365385100646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0525 % Double Excitation Contribution (+/-): 0.1462 % / 0.8013 % ||T1||/||T2|| : 10.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028994 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.019650 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.040779 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9727 % Double Excitation Contribution (+/-): 0.4237 % / 1.6036 % ||T1||/||T2|| : 6.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961600 | | 2 1 | 2 2 | 7 | | -0.203206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.040939 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.060761 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.048131 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.028990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028477 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300032 8.164281 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300031 8.164263 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.632476221465353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0605 % Double Excitation Contribution (+/-): 0.1452 % / 0.7943 % ||T1||/||T2|| : 10.2681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028909 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.019536 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.040500 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.027964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019386 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.767266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3945396268 10.7359693698 2 0.6074993725 16.5308988316 3 0.7645124772 20.8034427495 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.537967747076266 @@ 3 2 -112.325008001363685 @@ 3 3 -112.167994896666400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8921 % Double Excitation Contribution : 6.1079 % ||T1||/||T2|| : 3.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.947108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050944 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063273 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058104 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073188 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.121649 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.056419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193796 Printed all double excitations greater than 0.049428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8293 % Double Excitation Contribution : 10.1707 % ||T1||/||T2|| : 2.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.922295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.154465 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.070581 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.114155 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.126794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.189557 Printed all double excitations greater than 0.063783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5289 % Double Excitation Contribution : 6.4711 % ||T1||/||T2|| : 3.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.519518 | | 3 1 | 2 3 | 12 | | -0.805512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.058556 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.159452 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.053015 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.068508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193421 Printed all double excitations greater than 0.050877 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= 0.764512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394546 10.736145 2 0.607499 16.530889 3 0.764516 20.803548 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.167991024597328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8922 % Double Excitation Contribution : 6.1078 % ||T1||/||T2|| : 3.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.947106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050944 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063272 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058104 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073187 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.121647 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.056419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193796 Printed all double excitations greater than 0.049428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8292 % Double Excitation Contribution : 10.1708 % ||T1||/||T2|| : 2.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.922293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.154464 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.070583 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.114154 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.126797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.189557 Printed all double excitations greater than 0.063783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5289 % Double Excitation Contribution : 6.4711 % ||T1||/||T2|| : 3.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.519518 | | 3 1 | 2 3 | 12 | | -0.805512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.058556 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.159452 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.053015 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.068508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193421 Printed all double excitations greater than 0.050877 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= 0.607499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394921 10.746356 2 0.607609 16.533892 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= 0.607609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394921 10.746350 2 0.607609 16.533893 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.324897975902331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9350 % Double Excitation Contribution : 6.0650 % ||T1||/||T2|| : 3.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.947228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050494 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063142 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058037 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.072833 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.121100 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.056090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0170 % Double Excitation Contribution : 9.9830 % ||T1||/||T2|| : 3.0028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.923198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.152403 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.069766 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.112267 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.125661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.189755 Printed all double excitations greater than 0.063192 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395368 10.758500 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395367 10.758478 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.537140553916601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9872 % Double Excitation Contribution : 6.0128 % ||T1||/||T2|| : 3.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.947388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050011 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.062978 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.057957 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.072425 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.120425 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.055652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193894 Printed all double excitations greater than 0.049042 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.734814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2991451346 8.1401531933 2 0.5582067617 15.1895786622 3 0.7313853339 19.9020073271 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.633362239193488 @@ 3 2 -112.374300612100640 @@ 3 3 -112.201122039903780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0465 % Double Excitation Contribution (+/-): 0.1470 % / 0.8065 % ||T1||/||T2|| : 10.1921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029063 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040994 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.019742 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.028378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9310 % Double Excitation Contribution (+/-): 0.4335 % / 1.6355 % ||T1||/||T2|| : 6.8798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961361 | | 3 1 | 2 2 | 7 | | -0.203285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048899 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.029400 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.061738 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.041751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3603 % Double Excitation Contribution (+/-): 0.2547 % / 1.3850 % ||T1||/||T2|| : 7.7452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.347770 | | 3 1 | 2 3 | 12 | | 0.906316 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.027044 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.040453 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.060407 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027293 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.034905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025610 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= 0.731385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299151 8.140325 2 0.558193 15.189213 3 0.731389 19.902115 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.201118096174383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0465 % Double Excitation Contribution (+/-): 0.1470 % / 0.8065 % ||T1||/||T2|| : 10.1921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029063 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040994 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.019742 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.028378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9310 % Double Excitation Contribution (+/-): 0.4335 % / 1.6355 % ||T1||/||T2|| : 6.8798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961361 | | 3 1 | 2 2 | 7 | | -0.203285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048899 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.029401 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.061737 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.041751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3603 % Double Excitation Contribution (+/-): 0.2547 % / 1.3850 % ||T1||/||T2|| : 7.7452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.347770 | | 3 1 | 2 3 | 12 | | 0.906316 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.027044 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.040453 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.060407 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027293 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.034905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025610 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= 0.558193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299537 8.150815 2 0.558142 15.187816 Converged root to diff. 0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.374365385100646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0525 % Double Excitation Contribution (+/-): 0.1462 % / 0.8013 % ||T1||/||T2|| : 10.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028994 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040779 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.019650 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9727 % Double Excitation Contribution (+/-): 0.4237 % / 1.6036 % ||T1||/||T2|| : 6.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961600 | | 3 1 | 2 2 | 7 | | -0.203206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048131 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.028990 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.060761 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.040939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028477 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300032 8.164281 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300031 8.164263 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.632476221465353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0605 % Double Excitation Contribution (+/-): 0.1452 % / 0.7943 % ||T1||/||T2|| : 10.2681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028909 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040500 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.019536 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.027964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019386 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.889991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5320612878 14.4781241265 2 0.5346990027 14.5498999985 3 0.8091852407 22.0190504814 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.400446086002432 @@ 4 2 -112.397808371159229 @@ 4 3 -112.123322133147838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8433 % Double Excitation Contribution : 4.1567 % ||T1||/||T2|| : 4.8018 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 | 12 | | 0.676166 | | 3 2 | 1 1 | 7 | | -0.676166 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.064755 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064755 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.064755 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.064755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5047 % Double Excitation Contribution : 7.4953 % ||T1||/||T2|| : 3.5131 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 | 12 | | 0.665977 | | 3 2 | 1 1 | 7 | | 0.665977 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.150516 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.078536 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067784 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.067784 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.078536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192359 Printed all double excitations greater than 0.054755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8756 % Double Excitation Contribution : 97.1244 % ||T1||/||T2|| : 0.1721 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 | 12 | | 0.090262 | | 3 2 | 1 1 | 7 | | 0.090262 | | 4 1 | 1 2 | 3 | | -0.036539 | | 4 1 | 1 3 | 5 | | 0.101356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.314348 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.314348 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.814681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.033915 Printed all double excitations greater than 0.197103 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= 0.809185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532147 14.480457 2 0.534881 14.554865 3 0.811403 22.079405 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= 0.811403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532145 14.480399 2 0.534877 14.554741 3 0.811344 22.077801 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.121163101090431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8634 % Double Excitation Contribution : 4.1366 % ||T1||/||T2|| : 4.8140 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 | 12 | | 0.676238 | | 3 2 | 1 1 | 7 | | -0.676238 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.064478 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064478 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.064478 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.064478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5637 % Double Excitation Contribution : 7.4363 % ||T1||/||T2|| : 3.5281 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 | 12 | | 0.666186 | | 3 2 | 1 1 | 7 | | 0.666186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.149317 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.078252 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067601 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.067601 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.078252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8416 % Double Excitation Contribution : 97.1584 % ||T1||/||T2|| : 0.1710 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 | 12 | | 0.089062 | | 3 2 | 1 1 | 7 | | 0.089062 | | 4 1 | 1 2 | 3 | | -0.036720 | | 4 1 | 1 3 | 5 | | 0.101860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.314679 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.314679 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.814198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.033714 Printed all double excitations greater than 0.197138 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= 0.534877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532421 14.487908 2 0.535416 14.569415 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= 0.535416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532420 14.487896 2 0.535415 14.569390 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.397092110982882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9243 % Double Excitation Contribution : 4.0757 % ||T1||/||T2|| : 4.8514 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 | 12 | | 0.676450 | | 3 2 | 1 1 | 7 | | -0.676450 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.063654 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063654 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.063654 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7358 % Double Excitation Contribution : 7.2642 % ||T1||/||T2|| : 3.5730 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 | 12 | | 0.666799 | | 3 2 | 1 1 | 7 | | 0.666799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.145774 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.077448 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067074 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.067074 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.077448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192599 Printed all double excitations greater than 0.053904 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532423 14.487963 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.400084511694459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9243 % Double Excitation Contribution : 4.0757 % ||T1||/||T2|| : 4.8514 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 | 12 | | 0.676450 | | 3 2 | 1 1 | 7 | | -0.676450 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.063654 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063654 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.063654 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.851429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5007965434 13.6273671533 2 0.5215297924 14.1915475583 3 0.7682508801 20.9051698682 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.431710830441972 @@ 4 2 -112.410977581423239 @@ 4 3 -112.164256493729937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9782 % Double Excitation Contribution (+/-): 0.1507 % / 0.8711 % ||T1||/||T2|| : 9.8423 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 | 12 | | 0.683552 | | 3 2 | 1 1 | 7 | | 0.683552 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030566 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022858 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022858 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9228 % Double Excitation Contribution (+/-): 0.1816 % / 1.8956 % ||T1||/||T2|| : 6.8661 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 | 12 | | 0.683314 | | 3 2 | 1 1 | 7 | | -0.683314 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.080670 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.038102 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.038102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1420 % Double Excitation Contribution (+/-): 7.5037 % / 86.3543 % ||T1||/||T2|| : 0.2558 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 | 12 | | 0.168374 | | 3 2 | 1 1 | 7 | | -0.168374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.333036 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.248949 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.333037 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.732194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.049566 Printed all double excitations greater than 0.193761 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= 0.768251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500843 13.628621 2 0.521713 14.196546 3 0.770524 20.967035 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= 0.770524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500843 13.628640 2 0.521712 14.196499 3 0.770464 20.965392 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.162043370890117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9830 % Double Excitation Contribution (+/-): 0.1502 % / 0.8668 % ||T1||/||T2|| : 9.8655 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 | 12 | | 0.683570 | | 3 2 | 1 1 | 7 | | 0.683570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030429 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022729 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022729 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9413 % Double Excitation Contribution (+/-): 0.1809 % / 1.8778 % ||T1||/||T2|| : 6.8974 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 | 12 | | 0.683375 | | 3 2 | 1 1 | 7 | | -0.683375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.079981 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037932 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.037932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9834 % Double Excitation Contribution (+/-): 7.5079 % / 86.5087 % ||T1||/||T2|| : 0.2523 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 | 12 | | 0.166187 | | 3 2 | 1 1 | 7 | | -0.166187 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.333220 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.248990 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.333221 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.732564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.048922 Printed all double excitations greater than 0.193924 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= 0.521712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500971 13.632107 2 0.522198 14.209727 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= 0.522198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500971 13.632111 2 0.522198 14.209723 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.410309629189641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9952 % Double Excitation Contribution (+/-): 0.1492 % / 0.8556 % ||T1||/||T2|| : 9.9258 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 | 12 | | 0.683605 | | 3 2 | 1 1 | 7 | | 0.683605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030072 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022422 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022422 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9906 % Double Excitation Contribution (+/-): 0.1793 % / 1.8300 % ||T1||/||T2|| : 6.9833 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 | 12 | | 0.683532 | | 3 2 | 1 1 | 7 | | -0.683532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.078073 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037512 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.037512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028351 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500984 13.632471 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.431523281369650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.1492 % / 0.8548 % ||T1||/||T2|| : 9.9299 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 | 12 | | 0.683607 | | 3 2 | 1 1 | 7 | | 0.683607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030048 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022402 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022402 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020040 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6514517982 Total MP2 energy: -112.9129373304 Total CC2 energy: -112.9157913178 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5494330 | 14.95083 | 120586.611 | 97.77 | | ^1A1 | 2 | 0.5856454 | 15.93622 | 128534.311 | 96.85 | | ^1A1 | 3 | 0.6992678 | 19.02805 | 153471.545 | 96.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4697908 | 12.78366 | 103107.155 | 99.40 | | ^3A1 | 2 | 0.5064515 | 13.78125 | 111153.265 | 99.33 | | ^3A1 | 3 | 0.5559562 | 15.12834 | 122018.285 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4020516 | 10.94038 | 88240.129 | 96.98 | | ^1B1 | 2 | 0.6106498 | 16.61663 | 134022.147 | 95.01 | | ^1B1 | 3 | 0.7746761 | 21.08001 | 170021.748 | 97.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3016728 | 8.20893 | 66209.520 | 99.46 | | ^3B1 | 2 | 0.5565927 | 15.14566 | 122157.968 | 98.61 | | ^3B1 | 3 | 0.7401566 | 20.14068 | 162445.590 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4020516 | 10.94038 | 88240.129 | 96.98 | | ^1B2 | 2 | 0.6106498 | 16.61663 | 134022.147 | 95.01 | | ^1B2 | 3 | 0.7746761 | 21.08001 | 170021.748 | 97.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3016728 | 8.20893 | 66209.520 | 99.46 | | ^3B2 | 2 | 0.5565927 | 15.14566 | 122157.968 | 98.61 | | ^3B2 | 3 | 0.7401566 | 20.14068 | 162445.590 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5386350 | 14.65700 | 118216.715 | 97.58 | | ^1A2 | 2 | 0.5494329 | 14.95083 | 120586.585 | 97.07 | | ^1A2 | 3 | 0.9701064 | 26.39794 | 212913.751 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5064511 | 13.78123 | 111153.159 | 99.33 | | ^3A2 | 2 | 0.5363549 | 14.59496 | 117716.291 | 99.14 | | ^3A2 | 3 | 0.9581956 | 26.07383 | 210299.625 | 98.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3663582869 2 ^1A1 -112.3301458982 3 ^1A1 -112.2165234989 1 ^3A1 -112.4460005485 2 ^3A1 -112.4093397730 3 ^3A1 -112.3598350989 1 ^1B1 -112.5137397019 2 ^1B1 -112.3051414778 3 ^1B1 -112.1411152259 1 ^3B1 -112.6141185466 2 ^3B1 -112.3591986567 3 ^3B1 -112.1756347425 1 ^1B2 -112.5137397019 2 ^1B2 -112.3051414778 3 ^1B2 -112.1411152259 1 ^3B2 -112.6141185466 2 ^3B2 -112.3591986567 3 ^3B2 -112.1756347425 1 ^1A2 -112.3771563257 2 ^1A2 -112.3663584023 3 ^1A2 -111.9456848811 1 ^3A2 -112.4093402577 2 ^3A2 -112.3794364267 3 ^3A2 -111.9575957127 Total SCF energy: -112.6514517982 Total RSTAR energy: -112.9157913178 Total CCSD energy: -112.9249065119 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5372391 | 14.61902 | 117910.358 | 95.68 | | ^1A1 | 2 | 0.5818048 | 15.83171 | 127691.388 | 94.67 | | ^1A1 | 3 | 0.6999227 | 19.04587 | 153615.276 | 94.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4621711 | 12.57632 | 101434.839 | 99.24 | | ^3A1 | 2 | 0.5003886 | 13.61627 | 109822.593 | 99.11 | | ^3A1 | 3 | 0.5529615 | 15.04685 | 121361.015 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3978135 | 10.82505 | 87309.961 | 94.80 | | ^1B1 | 2 | 0.6093573 | 16.58146 | 133738.468 | 92.68 | | ^1B1 | 3 | 0.7672662 | 20.87838 | 168395.472 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3017576 | 8.21124 | 66228.140 | 99.18 | | ^3B1 | 2 | 0.5572561 | 15.16371 | 122303.572 | 98.47 | | ^3B1 | 3 | 0.7348139 | 19.99530 | 161273.016 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3978135 | 10.82505 | 87309.961 | 94.80 | | ^1B2 | 2 | 0.6093573 | 16.58146 | 133738.468 | 92.68 | | ^1B2 | 3 | 0.7672662 | 20.87838 | 168395.472 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3017576 | 8.21124 | 66228.140 | 99.18 | | ^3B2 | 2 | 0.5572561 | 15.16371 | 122303.572 | 98.47 | | ^3B2 | 3 | 0.7348139 | 19.99530 | 161273.016 | 98.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5330243 | 14.50433 | 116985.315 | 96.44 | | ^1A2 | 2 | 0.5372387 | 14.61901 | 117910.265 | 93.96 | | ^1A2 | 3 | 0.8899912 | 24.21789 | 195330.490 | 2.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5003864 | 13.61621 | 109822.128 | 99.11 | | ^3A2 | 2 | 0.5241011 | 14.26152 | 115026.896 | 98.37 | | ^3A2 | 3 | 0.8514289 | 23.16856 | 186867.047 | 3.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3876673878 2 ^1A1 -112.3431017341 3 ^1A1 -112.2249838102 1 ^3A1 -112.4627353765 2 ^3A1 -112.4245179556 3 ^3A1 -112.3719450367 1 ^1B1 -112.5270930545 2 ^1B1 -112.3155492085 3 ^1B1 -112.1576402775 1 ^3B1 -112.6231489023 2 ^3B1 -112.3676504323 3 ^3B1 -112.1900925760 1 ^1B2 -112.5270930545 2 ^1B2 -112.3155492085 3 ^1B2 -112.1576402775 1 ^3B2 -112.6231489023 2 ^3B2 -112.3676504323 3 ^3B2 -112.1900925760 1 ^1A2 -112.3918821931 2 ^1A2 -112.3876678079 3 ^1A2 -112.0349153044 1 ^3A2 -112.4245200727 2 ^3A2 -112.4008054067 3 ^3A2 -112.0734775915 Total SCF energy: -112.6514517982 Total RSTAR energy: -112.9249065119 Total CC3 energy: -112.9325073738 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5354159 | 14.56941 | 117510.209 | 94.91 | | ^1A1 | 2 | 0.5780767 | 15.73027 | 126873.164 | 93.84 | | ^1A1 | 3 | 0.6953223 | 18.92068 | 152605.611 | 93.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4636837 | 12.61748 | 101766.807 | 99.15 | | ^3A1 | 2 | 0.5009863 | 13.63253 | 109953.775 | 99.00 | | ^3A1 | 3 | 0.5489988 | 14.93902 | 120491.302 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3953668 | 10.75848 | 86772.986 | 93.99 | | ^1B1 | 2 | 0.6076094 | 16.53389 | 133354.847 | 90.02 | | ^1B1 | 3 | 0.7645163 | 20.80355 | 167791.942 | 93.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3000312 | 8.16426 | 65849.226 | 99.06 | | ^3B1 | 2 | 0.5581420 | 15.18782 | 122498.006 | 97.97 | | ^3B1 | 3 | 0.7313893 | 19.90211 | 160521.391 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3953668 | 10.75848 | 86772.986 | 93.99 | | ^1B2 | 2 | 0.6076094 | 16.53389 | 133354.847 | 90.02 | | ^1B2 | 3 | 0.7645163 | 20.80355 | 167791.942 | 93.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3000312 | 8.16426 | 65849.226 | 99.06 | | ^3B2 | 2 | 0.5581420 | 15.18782 | 122498.006 | 97.97 | | ^3B2 | 3 | 0.7313893 | 19.90211 | 160521.391 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5324229 | 14.48796 | 116853.310 | 95.92 | | ^1A2 | 2 | 0.5354153 | 14.56939 | 117510.066 | 92.74 | | ^1A2 | 3 | 0.8113443 | 22.07780 | 178069.484 | 2.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5009841 | 13.63247 | 109953.298 | 99.00 | | ^3A2 | 2 | 0.5221977 | 14.20972 | 114609.156 | 97.99 | | ^3A2 | 3 | 0.7704640 | 20.96539 | 169097.301 | 5.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3970914626 2 ^1A1 -112.3544306968 3 ^1A1 -112.2371850425 1 ^3A1 -112.4688236789 2 ^3A1 -112.4315211063 3 ^3A1 -112.3835086008 1 ^1B1 -112.5371405539 2 ^1B1 -112.3248979759 3 ^1B1 -112.1679910246 1 ^3B1 -112.6324762215 2 ^3B1 -112.3743653851 3 ^3B1 -112.2011180962 1 ^1B2 -112.5371405539 2 ^1B2 -112.3248979759 3 ^1B2 -112.1679910246 1 ^3B2 -112.6324762215 2 ^3B2 -112.3743653851 3 ^3B2 -112.2011180962 1 ^1A2 -112.4000845117 2 ^1A2 -112.3970921110 3 ^1A2 -112.1211631011 1 ^3A2 -112.4315232814 2 ^3A2 -112.4103096292 3 ^3A2 -112.1620433709 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 746.669 109.461 Date and time (Linux) : Wed Oct 9 14:41:15 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 27 seconds Total wall time used in DALTON: 1 minute 50 seconds Date and time (Linux) : Wed Oct 9 14:41:15 2019 Host name : nazare064.cluster