************************************************************************ *************** 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 14:39:18 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-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 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.64297391 Isotope 1 6 : 0.00000000 0.00000000 -0.85702609 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8570260885 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.319851 0.000000 1.000000 0.000000 IC 4.319851 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 116989.90 MHz ( 3.902363 cm-1) @ Nuclear repulsion energy : 32.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00163476 0.00415515 0.01386008 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 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 -20.697824 -11.393157 -1.698447 -0.781376 -0.374084 -0.060011 Huckel EWMO eigenvalues for symmetry : 2 -0.799432 -0.223668 Huckel EWMO eigenvalues for symmetry : 3 -0.799432 -0.223668 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:18 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -111.486395668 3.60D+00 -1.11D+02 5 1 1 0 Virial theorem: -V/T = 1.984397 @ MULPOP C -0.15; O 0.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.099080921 1.01D+00 -6.13D-01 5 1 1 0 Virial theorem: -V/T = 1.952153 @ MULPOP C -0.07; O 0.07; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.135476916 2.13D-01 -3.64D-02 5 1 1 0 Virial theorem: -V/T = 1.964576 @ MULPOP C -0.27; O 0.27; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.138554576 7.47D-02 -3.08D-03 5 1 1 0 Virial theorem: -V/T = 1.963814 @ MULPOP C -0.24; O 0.24; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.138868769 1.23D-02 -3.14D-04 5 1 1 0 Virial theorem: -V/T = 1.964274 @ MULPOP C -0.27; O 0.27; ----------------------------------------------------------------------------- @ 6 -112.138880957 1.25D-03 -1.22D-05 5 1 1 0 Virial theorem: -V/T = 1.964208 @ MULPOP C -0.28; O 0.28; ----------------------------------------------------------------------------- @ 7 -112.138881098 1.36D-04 -1.41D-07 5 1 1 0 Virial theorem: -V/T = 1.964217 @ MULPOP C -0.28; O 0.28; ----------------------------------------------------------------------------- @ 8 -112.138881099 1.25D-05 -1.38D-09 5 1 1 0 Virial theorem: -V/T = 1.964217 @ MULPOP C -0.28; O 0.28; ----------------------------------------------------------------------------- @ 9 -112.138881099 1.69D-06 -1.33D-11 5 1 1 0 Virial theorem: -V/T = 1.964217 @ MULPOP C -0.28; O 0.28; ----------------------------------------------------------------------------- @ 10 -112.138881099 2.86D-07 -2.84D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.138881099106 2.86D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.65608628 -11.27117848 -1.73266514 -0.81942691 -0.49196228 0.39446952 0.64852468 1.00972439 1.34351768 1.59274442 2.02504523 2.79730082 3.06657271 3.51801693 4.74107739 6.46946160 2 B1 -0.83094376 0.29805798 0.70342685 1.18535223 1.96514022 3.81821149 3 B2 -0.83094376 0.29805798 0.70342685 1.18535223 1.96514022 3.81821149 4 A2 1.34351768 3.06657271 E(LUMO) : 0.29805798 au (symmetry 2) - E(HOMO) : -0.49196228 au (symmetry 1) ------------------------------------------ gap : 0.79002026 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.138881099106 @ Nuclear repulsion: 32.000000000000 @ Electronic energy: -144.138881099106 @ Final gradient norm: 0.000000286224 Date and time (Linux) : Wed Oct 9 14:39:18 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0016 0.9996 -0.0876 -0.0429 -0.0019 0.0303 -0.1808 2 C :s -0.0064 0.0129 0.4858 0.3058 0.6095 0.0394 -1.0125 3 C :s 0.0039 -0.0007 -0.2123 -0.2037 0.2917 2.1178 2.4292 4 C :pz -0.0030 0.0125 0.4461 0.3189 -0.6439 0.1409 0.9502 5 C :pz 0.0018 -0.0044 -0.1862 -0.1612 0.1125 1.6982 -1.0268 6 C :dxx 0.0005 -0.0017 0.0027 0.0061 0.0020 -0.0419 -0.1501 7 C :dyy 0.0005 -0.0017 0.0027 0.0061 0.0020 -0.0419 -0.1501 8 C :dzz -0.0001 0.0018 0.0476 0.0277 -0.0298 -0.0071 -0.1889 9 O :s 1.0020 -0.0060 -0.0385 -0.0098 0.0100 0.0743 0.0663 10 O :s 0.0125 0.0060 0.8037 -0.4120 -0.1781 -0.1437 0.1939 11 O :s -0.0055 -0.0113 -0.3330 -0.2497 0.0160 -2.3538 -0.7229 12 O :pz -0.0066 -0.0100 -0.3905 -0.8959 0.1577 -0.0833 -0.2221 13 O :pz 0.0033 0.0074 0.2106 0.1707 -0.0697 0.2716 0.7606 14 O :dxx -0.0015 -0.0015 -0.0114 -0.0128 0.0100 0.0364 0.0158 15 O :dyy -0.0015 -0.0015 -0.0114 -0.0128 0.0100 0.0364 0.0158 16 O :dzz 0.0002 0.0021 0.0295 0.0216 -0.0157 0.0012 -0.0491 Orbital 8 9 10 11 12 13 14 1 C :s -0.7900 -0.0000 -0.1647 -0.6135 0.0371 0.0000 0.5046 2 C :s -3.0168 -0.0000 -0.6550 -2.4453 -1.7643 -0.0000 0.7453 3 C :s 1.7357 0.0000 1.7857 -0.5325 0.0427 -0.0000 0.0400 4 C :pz -0.0893 -0.0000 -0.2790 -0.6380 0.7564 0.0000 -0.9929 5 C :pz -0.0678 -0.0000 1.2133 -0.7565 0.0929 -0.0000 0.5564 6 C :dxx -0.0582 -0.4784 -0.3582 -0.1087 0.8199 0.2291 0.3847 7 C :dyy -0.0582 0.4784 -0.3582 -0.1087 0.8199 -0.2291 0.3847 8 C :dzz -0.1508 0.0000 0.5914 0.1492 1.0993 0.0000 -0.5400 9 O :s 0.0317 -0.0000 0.0444 -0.7740 -0.1589 -0.0000 1.0389 10 O :s 0.2376 -0.0000 0.6378 -2.8087 -0.5264 -0.0000 3.8228 11 O :s 1.0445 0.0000 -2.3460 6.3936 -1.3772 0.0000 -4.3317 12 O :pz 0.7249 -0.0000 -0.0727 -0.6843 -0.1694 0.0000 -0.8198 13 O :pz -2.1317 -0.0000 -0.3563 -0.6714 0.8066 -0.0000 1.6721 14 O :dxx 0.0336 -0.0562 0.0534 -0.0460 -0.0794 -0.5275 0.2747 15 O :dyy 0.0336 0.0562 0.0534 -0.0460 -0.0794 0.5275 0.2747 16 O :dzz -0.0333 -0.0000 0.0252 -0.3055 0.2361 -0.0000 -0.4281 Orbital 15 1 C :s 1.9127 2 C :s 6.4851 3 C :s -2.4753 4 C :pz 3.3814 5 C :pz -1.0776 6 C :dxx -0.2415 7 C :dyy -0.2415 8 C :dzz 0.4195 9 O :s -0.6504 10 O :s -2.7760 11 O :s -2.0701 12 O :pz 1.8852 13 O :pz 0.5303 14 O :dxx 0.4067 15 O :dyy 0.4067 16 O :dzz -0.4785 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5461 -0.3408 1.5549 -0.2467 0.3516 1.4865 2 C :px -0.1894 -1.0395 -1.2873 1.1434 0.0840 -0.3780 3 C :dxz 0.0631 -0.0155 -0.0239 0.5495 1.1773 0.9435 4 O :px 0.8165 0.4815 -0.0547 1.0701 -1.1334 -0.5836 5 O :px -0.1318 0.5024 -0.4873 -2.1798 0.2384 -0.6255 6 O :dxz -0.0519 -0.0108 -0.0809 0.0554 -0.1115 1.3236 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5461 -0.3408 1.5549 -0.2467 0.3516 1.4865 2 C :py -0.1894 -1.0395 -1.2873 1.1434 0.0840 -0.3780 3 C :dyz 0.0631 -0.0155 -0.0239 0.5495 1.1773 0.9435 4 O :py 0.8165 0.4815 -0.0547 1.0701 -1.1334 -0.5836 5 O :py -0.1318 0.5024 -0.4873 -2.1798 0.2384 -0.6255 6 O :dyz -0.0519 -0.0108 -0.0809 0.0554 -0.1115 1.3236 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9568 -0.4582 2 O :dxy -0.1124 1.0549 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:39:18 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6561 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2712 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 : -112.3761938533458107 Iter. 1: Coupled cluster CC2 energy : -112.3761623997496599 Iter. 2: Coupled cluster CC2 energy : -112.3773622953421949 Iter. 3: Coupled cluster CC2 energy : -112.3775093425669382 Iter. 4: Coupled cluster CC2 energy : -112.3774884846045978 Iter. 5: Coupled cluster CC2 energy : -112.3774885292881294 Iter. 6: Coupled cluster CC2 energy : -112.3774888625420658 Iter. 7: Coupled cluster CC2 energy : -112.3774888321286198 Iter. 8: Coupled cluster CC2 energy : -112.3774888292737586 CC2 energy converged to within 0.10D-07 is -112.377488829274 Final 2-norm of the CC vector function: 5.95383801D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.1388810991 Total MP2 energy: -112.3761938533 Total CC2 energy: -112.3774888293 +--------------------------------------------+ ! 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 0.5747521685 15.6398020831 2 0.7221271296 19.6500787731 3 0.7883236082 21.4513765847 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.802736660754974 @@ 1 2 -111.655361699632053 @@ 1 3 -111.589165221067802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1972 % Double Excitation Contribution : 2.8028 % ||T1||/||T2|| : 5.8888 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 | | 0.980193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.089901 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.037229 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.039590 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.058600 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.039590 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9179 % Double Excitation Contribution : 2.0821 % ||T1||/||T2|| : 6.8578 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 | | -0.682822 | | 3 3 | 1 1 | 39 | | 0.682822 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.040966 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.040966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3698 % Double Excitation Contribution : 2.6302 % ||T1||/||T2|| : 6.0844 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 | | 0.647698 | | 1 1 | 2 3 | 24 | | 0.556963 | | 2 2 | 1 1 | 34 | | -0.326809 | | 3 3 | 1 1 | 39 | | -0.326809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.036177 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045244 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | 0.034703 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045244 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | 0.034703 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.033961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032436 -------------------------- 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 0.5469952876 14.8844989315 2 0.6485961699 17.6491995760 3 0.6793871679 18.4870652528 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.830493541689862 @@ 1 2 -111.728892659383902 @@ 1 3 -111.698101661384158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2698 % Double Excitation Contribution (+/-): 0.1849 % / 0.5453 % ||T1||/||T2|| : 11.6599 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 | | 0.989776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.033147 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.018506 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.018325 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.020609 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.028585 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.018325 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.020609 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.028585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4368 % Double Excitation Contribution (+/-): 0.2145 % / 0.3487 % ||T1||/||T2|| : 13.2879 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 | | 0.650277 | | 3 3 | 1 1 | 39 | | 0.650277 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.025306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7353 % Double Excitation Contribution (+/-): 0.0766 % / 0.1881 % ||T1||/||T2|| : 19.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | -0.969441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | 0.002342 | | 1 1 1 1 | 3 2 2 1 | 14 2 | (-) 93 | -0.003003 | | 1 1 1 1 | 3 2 3 2 | 25 13 | (+) 313 | -0.003534 | | 1 1 1 1 | 2 3 3 2 | 24 14 | (-) 290 | -0.003707 | | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.007321 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.003432 | | 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | -0.004516 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.009574 | | 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | -0.006110 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | 0.009550 | | 1 1 1 1 | 7 3 3 3 | 29 25 | (-) 431 | 0.002076 | | 2 1 2 1 | 1 2 1 1 | 34 2 | (+) 563 | 0.003115 | | 2 1 2 1 | 1 2 1 1 | 34 2 | (-) 563 | 0.003944 | | 2 1 2 1 | 3 2 1 1 | 36 2 | (+) 632 | 0.002797 | | 2 1 2 1 | 3 2 1 1 | 36 2 | (-) 632 | 0.003863 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.002512 | | 2 1 2 1 | 1 2 1 2 | 34 13 | (+) 574 | 0.002309 | | 2 1 2 1 | 3 2 1 2 | 36 13 | (-) 643 | 0.002187 | | 2 1 2 1 | 1 3 1 2 | 34 14 | (-) 575 | 0.002618 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.007057 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.002318 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.002392 | | 2 1 2 1 | 1 2 1 3 | 34 24 | (+) 585 | -0.004315 | | 2 1 2 1 | 1 2 1 3 | 34 24 | (-) 585 | 0.006771 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (+) 619 | -0.009476 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.009300 | | 2 1 2 1 | 4 2 1 3 | 37 24 | (+) 690 | -0.002278 | | 2 1 2 1 | 1 3 1 3 | 34 25 | (+) 586 | -0.002909 | | 2 1 2 1 | 1 3 1 3 | 34 25 | (-) 586 | -0.004969 | | 2 1 2 1 | 2 3 1 3 | 35 25 | (+) 620 | 0.003517 | | 2 1 2 1 | 2 3 1 3 | 35 25 | (-) 620 | 0.002788 | | 2 1 2 1 | 3 3 1 3 | 36 25 | (+) 655 | -0.002426 | | 2 1 2 1 | 3 3 1 3 | 36 25 | (-) 655 | -0.002243 | | 2 1 2 1 | 1 4 1 3 | 34 26 | (+) 587 | -0.002059 | | 2 1 2 1 | 2 4 1 3 | 35 26 | (+) 621 | -0.003263 | | 2 1 2 1 | 2 7 1 3 | 35 29 | (+) 624 | 0.004035 | | 2 1 2 1 | 2 7 1 3 | 35 29 | (-) 624 | 0.005360 | | 3 1 3 1 | 1 2 1 1 | 39 2 | (+) 743 | 0.003115 | | 3 1 3 1 | 1 2 1 1 | 39 2 | (-) 743 | 0.003944 | | 3 1 3 1 | 3 2 1 1 | 41 2 | (+) 822 | 0.002797 | | 3 1 3 1 | 3 2 1 1 | 41 2 | (-) 822 | 0.003863 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.002512 | | 3 1 3 1 | 1 2 1 2 | 39 13 | (+) 754 | 0.002309 | | 3 1 3 1 | 3 2 1 2 | 41 13 | (-) 833 | 0.002187 | | 3 1 3 1 | 1 3 1 2 | 39 14 | (-) 755 | 0.002618 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.007057 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.002318 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.002392 | | 3 1 3 1 | 1 2 1 3 | 39 24 | (+) 765 | -0.004315 | | 3 1 3 1 | 1 2 1 3 | 39 24 | (-) 765 | 0.006771 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (+) 804 | -0.009476 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.009300 | | 3 1 3 1 | 4 2 1 3 | 42 24 | (+) 885 | -0.002278 | | 3 1 3 1 | 1 3 1 3 | 39 25 | (+) 766 | -0.002909 | | 3 1 3 1 | 1 3 1 3 | 39 25 | (-) 766 | -0.004969 | | 3 1 3 1 | 2 3 1 3 | 40 25 | (+) 805 | 0.003517 | | 3 1 3 1 | 2 3 1 3 | 40 25 | (-) 805 | 0.002788 | | 3 1 3 1 | 3 3 1 3 | 41 25 | (+) 845 | -0.002426 | | 3 1 3 1 | 3 3 1 3 | 41 25 | (-) 845 | -0.002243 | | 3 1 3 1 | 1 4 1 3 | 39 26 | (+) 767 | 0.002059 | | 3 1 3 1 | 2 4 1 3 | 40 26 | (+) 806 | 0.003263 | | 3 1 3 1 | 2 7 1 3 | 40 29 | (+) 809 | 0.004035 | | 3 1 3 1 | 2 7 1 3 | 40 29 | (-) 809 | 0.005360 | | 2 2 2 2 | 3 1 1 1 | 36 34 | (-) 664 | 0.003647 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.006223 | | 3 2 3 2 | 3 1 1 1 | 41 34 | (-) 854 | 0.003126 | | 3 2 3 2 | 1 3 1 1 | 39 36 | (-) 777 | -0.003126 | | 3 3 3 3 | 3 1 1 1 | 41 39 | (-) 859 | 0.003647 | | 2 2 1 1 | 2 1 3 2 | 12 6 | (+) 1018 | 0.003040 | | 2 2 1 1 | 2 2 3 2 | 12 7 | (-) 1019 | 0.003022 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.008751 | | 2 2 1 1 | 3 1 3 3 | 13 11 | (-) 1035 | 0.005228 | | 2 2 1 1 | 4 2 3 3 | 14 12 | (-) 1049 | 0.002390 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | -0.009121 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.007083 | | 1 2 2 1 | 4 2 1 3 | 19 12 | (-) 1129 | 0.004621 | | 1 2 2 1 | 2 3 1 3 | 17 13 | (-) 1095 | -0.004190 | | 1 2 2 1 | 4 3 1 3 | 19 13 | (-) 1130 | -0.002082 | | 1 2 2 1 | 2 4 1 3 | 17 14 | (-) 1096 | -0.003126 | | 4 2 3 1 | 1 1 1 3 | 27 11 | (+) 1308 | 0.002059 | | 4 2 3 1 | 1 2 1 3 | 27 12 | (+) 1309 | 0.003263 | | 4 2 3 1 | 1 2 1 3 | 27 12 | (-) 1309 | 0.004621 | | 4 2 3 1 | 1 3 1 3 | 27 13 | (-) 1310 | -0.002082 | | 1 1 2 2 | 4 2 1 1 | 19 17 | (-) 1134 | 0.002661 | | 1 1 2 2 | 5 2 1 1 | 20 17 | (-) 1153 | 0.002202 | | 4 1 3 2 | 1 2 1 1 | 27 17 | (-) 1314 | 0.002661 | | 3 3 1 1 | 2 1 3 2 | 12 6 | (+) 1424 | 0.003040 | | 3 3 1 1 | 2 2 3 2 | 12 7 | (-) 1425 | 0.003022 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.008751 | | 3 3 1 1 | 3 1 3 3 | 13 11 | (-) 1441 | 0.005228 | | 3 3 1 1 | 4 2 3 3 | 14 12 | (-) 1455 | 0.002390 | | 4 3 2 1 | 1 1 1 3 | 16 11 | (+) 1483 | 0.002059 | | 4 3 2 1 | 1 2 1 3 | 16 12 | (+) 1484 | 0.003263 | | 4 3 2 1 | 1 2 1 3 | 16 12 | (-) 1484 | 0.004621 | | 4 3 2 1 | 1 3 1 3 | 16 13 | (-) 1485 | -0.002082 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | -0.009121 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.007083 | | 1 3 3 1 | 4 2 1 3 | 21 12 | (-) 1574 | -0.004621 | | 1 3 3 1 | 2 3 1 3 | 19 13 | (-) 1536 | -0.004190 | | 1 3 3 1 | 4 3 1 3 | 21 13 | (-) 1575 | 0.002082 | | 1 3 3 1 | 2 4 1 3 | 19 14 | (-) 1537 | -0.003126 | | 1 4 3 2 | 2 1 1 1 | 19 16 | (-) 1539 | -0.002661 | | 1 1 3 3 | 4 2 1 1 | 21 19 | (-) 1581 | -0.002661 | | 1 1 3 3 | 5 2 1 1 | 22 19 | (-) 1602 | 0.002202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.002058 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4651821711 12.6582507850 2 0.6892117702 18.7544062815 3 0.7738258533 21.0568726053 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.912306658190786 @@ 2 2 -111.688277059054073 @@ 2 3 -111.603662975989806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3522 % Double Excitation Contribution : 2.6478 % ||T1||/||T2|| : 6.0637 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 | | 0.972931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.038507 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.069693 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.036397 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.033327 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.050445 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.041460 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.035319 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.039911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1553 % Double Excitation Contribution : 3.8447 % ||T1||/||T2|| : 5.0010 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 | | 0.955450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.042511 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.044575 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.079243 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | 0.041612 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.095730 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | 0.042390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1596 % Double Excitation Contribution : 1.8404 % ||T1||/||T2|| : 7.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.978721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.075959 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.029498 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.031381 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.033108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027132 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3668303686 9.9819620989 2 0.6470543816 17.6072453835 3 0.7283933084 19.8205901708 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.010658460707702 @@ 2 2 -111.730434447635645 @@ 2 3 -111.649095520873715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5499 % Double Excitation Contribution (+/-): 0.1026 % / 0.3475 % ||T1||/||T2|| : 14.8718 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 | | 0.968821 | | 2 1 | 2 3 | 12 | | -0.208057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022026 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016003 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.016582 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.017607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8432 % Double Excitation Contribution (+/-): 0.3523 % / 0.8044 % ||T1||/||T2|| : 9.2438 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 | | 0.958331 | | 2 1 | 2 2 | 7 | | -0.226337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.024401 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030510 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038078 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5982 % Double Excitation Contribution (+/-): 0.1027 % / 0.2991 % ||T1||/||T2|| : 15.7449 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 | | 0.211693 | | 2 1 | 2 3 | 12 | | 0.964996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.012838 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.013361 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.016033 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020658 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.013724 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.014578 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.013739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012677 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4651821711 12.6582507850 2 0.6892117702 18.7544062815 3 0.7738258533 21.0568726053 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.912306658190786 @@ 3 2 -111.688277059054073 @@ 3 3 -111.603662975989820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3522 % Double Excitation Contribution : 2.6478 % ||T1||/||T2|| : 6.0637 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 | | 0.972931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.038507 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.069693 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.036397 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.033327 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.035319 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.039911 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.050445 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.041460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1553 % Double Excitation Contribution : 3.8447 % ||T1||/||T2|| : 5.0010 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 | | 0.955450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.042511 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.044575 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.095730 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | 0.042390 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.079243 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | 0.041612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1596 % Double Excitation Contribution : 1.8404 % ||T1||/||T2|| : 7.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.978721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.075959 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.029498 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.031381 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.033108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027132 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3668303686 9.9819620989 2 0.6470543816 17.6072453835 3 0.7283933084 19.8205901708 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.010658460707702 @@ 3 2 -111.730434447635645 @@ 3 3 -111.649095520873715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5499 % Double Excitation Contribution (+/-): 0.1026 % / 0.3475 % ||T1||/||T2|| : 14.8718 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 | | 0.968821 | | 3 1 | 2 3 | 12 | | -0.208057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022026 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.016582 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.017607 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.016003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8432 % Double Excitation Contribution (+/-): 0.3523 % / 0.8044 % ||T1||/||T2|| : 9.2438 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 | | 0.958331 | | 3 1 | 2 2 | 7 | | -0.226337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.024401 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032265 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038078 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5982 % Double Excitation Contribution (+/-): 0.1027 % / 0.2991 % ||T1||/||T2|| : 15.7449 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 | | 0.211693 | | 3 1 | 2 3 | 12 | | 0.964996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.013361 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.012838 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.016033 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020658 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.013724 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.014578 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.013739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012677 ******************************************************************************* -------------------------- 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. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.7152604676 19.4632273945 2 0.7221277774 19.6500964005 3 1.0610483185 28.8725934594 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.662228361656886 @@ 4 2 -111.655361051837943 @@ 4 3 -111.316440510796241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8360 % Double Excitation Contribution : 2.1640 % ||T1||/||T2|| : 6.7239 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 | | -0.678899 | | 3 2 | 1 1 | 7 | | 0.678906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.036341 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.036341 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.036340 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.036339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4074 % Double Excitation Contribution : 2.5926 % ||T1||/||T2|| : 6.1295 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 | | 0.681066 | | 3 2 | 1 1 | 7 | | 0.681011 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.043456 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.042944 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.038768 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.038771 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.042947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0338 % Double Excitation Contribution : 2.9662 % ||T1||/||T2|| : 5.7195 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 | | 0.684336 | | 3 2 | 2 1 | 8 | | 0.684262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.038644 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.041813 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.038647 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.041818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034445 ******************************************************************************* -------------------------- 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. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.6846290967 18.6297053922 2 0.7135781760 19.4174499117 3 1.0399637115 28.2988521187 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.692859732550986 @@ 4 2 -111.663910653246845 @@ 4 3 -111.337525117749337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3720 % Double Excitation Contribution (+/-): 0.1656 % / 0.4625 % ||T1||/||T2|| : 12.5787 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 | | 0.677006 | | 3 2 | 1 1 | 7 | | 0.677002 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.016696 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.016694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1965 % Double Excitation Contribution (+/-): 0.1945 % / 0.6090 % ||T1||/||T2|| : 11.1110 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 | | 0.683320 | | 3 2 | 1 1 | 7 | | -0.683318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.021301 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.020369 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1727 % Double Excitation Contribution (+/-): 0.1785 % / 0.6488 % ||T1||/||T2|| : 10.9485 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 | | 0.684483 | | 3 2 | 2 1 | 8 | | 0.684464 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.019537 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.019537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018192 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 : -112.3774888292737586 Iter. 1: Coupled cluster CCSD energy : -112.3858506880000334 Iter. 2: Coupled cluster CCSD energy : -112.3902064226117687 Iter. 3: Coupled cluster CCSD energy : -112.3901527050690277 Iter. 4: Coupled cluster CCSD energy : -112.3901781425309423 Iter. 5: Coupled cluster CCSD energy : -112.3901813032573926 Iter. 6: Coupled cluster CCSD energy : -112.3901806116510471 Iter. 7: Coupled cluster CCSD energy : -112.3901808113351564 Iter. 8: Coupled cluster CCSD energy : -112.3901808109329608 CCSD energy converged to within 0.10D-07 is -112.390180810933 Final 2-norm of the CC vector function: 1.04113000D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.1388810991 Total RSTAR energy: -112.3774888293 Total CCSD energy: -112.3901808109 +--------------------------------------------+ ! 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 0.5699006060 15.5077843522 2 0.7127439438 19.3947492990 3 0.7851285812 21.3644354768 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.820280204903511 @@ 1 2 -111.677436867097811 @@ 1 3 -111.605052229748566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3881 % Double Excitation Contribution : 4.6119 % ||T1||/||T2|| : 4.5478 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 | | 0.971020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.115676 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.049193 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.049898 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.072802 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.049898 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.072802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7418 % Double Excitation Contribution : 4.2582 % ||T1||/||T2|| : 4.7417 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 | | -0.673662 | | 3 3 | 1 1 | 39 | | 0.673662 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.048259 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.048259 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.067817 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.049050 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.067817 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.049050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0002 % Double Excitation Contribution : 3.9998 % ||T1||/||T2|| : 4.8991 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 | | 0.595876 | | 1 1 | 2 3 | 24 | | 0.607010 | | 2 2 | 1 1 | 34 | | -0.316559 | | 3 3 | 1 1 | 39 | | -0.316559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.049126 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.040208 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.040208 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.062797 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.062797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195959 Printed all double excitations greater than 0.039999 -------------------------- 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 0.5438627393 14.7992579565 2 0.6434511189 17.5091956163 3 0.6803115424 18.5122187622 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.846318071636745 @@ 1 2 -111.746729692048092 @@ 1 3 -111.709869268550747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8814 % Double Excitation Contribution (+/-): 0.1768 % / 0.9419 % ||T1||/||T2|| : 9.4018 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 | | 0.988567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.044359 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.022072 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.024567 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.036599 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.024567 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.036599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2688 % Double Excitation Contribution (+/-): 0.2314 % / 0.4998 % ||T1||/||T2|| : 11.6518 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 | | 0.650932 | | 3 3 | 1 1 | 39 | | 0.650932 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.026380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5164 % Double Excitation Contribution (+/-): 0.0930 % / 0.3906 % ||T1||/||T2|| : 14.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | -0.972285 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015128 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | -0.018329 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.013942 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015128 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | -0.018329 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.013942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013908 ******************************************************************************* -------------------------- 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 0.4597444528 12.5102829445 2 0.6900865585 18.7782104821 3 0.7682685239 20.9056499802 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.930436358096046 @@ 2 2 -111.700094252410835 @@ 2 3 -111.621912287035670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3908 % Double Excitation Contribution : 4.6092 % ||T1||/||T2|| : 4.5493 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 | | 0.964060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.045914 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.096696 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.046757 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.044601 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.077891 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053029 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.045058 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.048706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1777 % Double Excitation Contribution : 4.8223 % ||T1||/||T2|| : 4.4426 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 | | 0.948408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.046841 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.078413 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.106810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8828 % Double Excitation Contribution : 4.1172 % ||T1||/||T2|| : 4.8258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.967187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.132125 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.045279 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.050641 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.047162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040582 ******************************************************************************* -------------------------- 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 0.3668702161 9.9830464049 2 0.6477130548 17.6251687907 3 0.7242520702 19.7079013458 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.023310594854649 @@ 2 2 -111.742467756178698 @@ 2 3 -111.665928740779179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3045 % Double Excitation Contribution (+/-): 0.1006 % / 0.5948 % ||T1||/||T2|| : 11.9492 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 | | 0.968285 | | 2 1 | 2 3 | 12 | | -0.204766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031476 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017624 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018387 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.024139 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023273 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.017460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7233 % Double Excitation Contribution (+/-): 0.2960 % / 0.9807 % ||T1||/||T2|| : 8.7936 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 | | 0.954364 | | 2 1 | 2 2 | 7 | | -0.237453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.025363 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.023365 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027399 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.040135 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1516 % Double Excitation Contribution (+/-): 0.1372 % / 0.7112 % ||T1||/||T2|| : 10.8104 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 | | 0.206259 | | 2 1 | 2 3 | 12 | | 0.964854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.018745 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020118 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.019270 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.037133 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.022380 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025336 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.020085 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.019959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018422 ******************************************************************************* -------------------------- 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 0.4597444528 12.5102829445 2 0.6900865585 18.7782104821 3 0.7682685239 20.9056499802 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.930436358096046 @@ 3 2 -111.700094252410835 @@ 3 3 -111.621912287035684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3908 % Double Excitation Contribution : 4.6092 % ||T1||/||T2|| : 4.5493 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 | | 0.964060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.045914 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.096696 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.046757 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.044601 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.045058 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.048706 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.077891 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1777 % Double Excitation Contribution : 4.8223 % ||T1||/||T2|| : 4.4426 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 | | 0.948408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.046841 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.106810 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.078413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8828 % Double Excitation Contribution : 4.1172 % ||T1||/||T2|| : 4.8258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.967187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.132125 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.045279 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.050641 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.047162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040582 ******************************************************************************* -------------------------- 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 0.3668702161 9.9830464049 2 0.6477130548 17.6251687907 3 0.7242520702 19.7079013458 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.023310594854649 @@ 3 2 -111.742467756178712 @@ 3 3 -111.665928740779194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3045 % Double Excitation Contribution (+/-): 0.1006 % / 0.5948 % ||T1||/||T2|| : 11.9492 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 | | 0.968285 | | 3 1 | 2 3 | 12 | | -0.204766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031476 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017624 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.024139 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023273 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.018387 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.017460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7233 % Double Excitation Contribution (+/-): 0.2960 % / 0.9807 % ||T1||/||T2|| : 8.7936 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 | | 0.954364 | | 3 1 | 2 2 | 7 | | -0.237453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.025363 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.023365 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030498 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.040135 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1516 % Double Excitation Contribution (+/-): 0.1372 % / 0.7112 % ||T1||/||T2|| : 10.8104 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 | | 0.206259 | | 3 1 | 2 3 | 12 | | 0.964854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020118 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.018745 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.019270 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.037133 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.022380 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025336 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.020085 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.019959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018422 ******************************************************************************* -------------------------- 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 0.7120201246 19.3750531755 2 0.7127433536 19.3947332390 3 1.0448837086 28.4327320503 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.678160686342181 @@ 4 2 -111.677437457292640 @@ 4 3 -111.345297102302965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9903 % Double Excitation Contribution : 3.0097 % ||T1||/||T2|| : 5.6768 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 | | -0.675197 | | 3 2 | 1 1 | 7 | | 0.675197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.041211 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.041211 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.041210 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.041210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3128 % Double Excitation Contribution : 5.6872 % ||T1||/||T2|| : 4.0723 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 | | 0.668616 | | 3 2 | 1 1 | 7 | | 0.668616 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.134624 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.048682 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.048682 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.051622 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.051622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5627 % Double Excitation Contribution : 61.4373 % ||T1||/||T2|| : 0.7923 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 | | 0.157610 | | 2 3 | 2 1 | 13 | | 0.392055 | | 3 2 | 1 1 | 7 | | 0.157601 | | 3 2 | 2 1 | 8 | | 0.392010 | | 4 1 | 1 3 | 5 | | 0.166904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.665779 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.229818 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.229810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.124198 Printed all double excitations greater than 0.156764 ******************************************************************************* -------------------------- 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 0.6810632017 18.5326724534 2 0.7031581316 19.1339060794 3 1.0265063887 27.9326597372 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.709117609209954 @@ 4 2 -111.687022679330781 @@ 4 3 -111.363674422220825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1938 % Double Excitation Contribution (+/-): 0.1537 % / 0.6525 % ||T1||/||T2|| : 11.0925 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 | | 0.675634 | | 3 2 | 1 1 | 7 | | 0.675633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.019742 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.019742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3265 % Double Excitation Contribution (+/-): 0.1822 % / 1.4912 % ||T1||/||T2|| : 7.6652 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 | | 0.678961 | | 3 2 | 1 1 | 7 | | -0.678963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.072225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2422 % Double Excitation Contribution (+/-): 0.1692 % / 1.5886 % ||T1||/||T2|| : 7.4759 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 | | 0.681213 | | 3 2 | 2 1 | 8 | | 0.681245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.044595 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.044942 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.031860 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.031864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026517 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 : -112.3901808109329608 Iter. 1: Coupled cluster CC3 energy : -112.3951449931717974 Iter. 2: Coupled cluster CC3 energy : -112.3952317808507786 Iter. 3: Coupled cluster CC3 energy : -112.3953651768156732 Iter. 4: Coupled cluster CC3 energy : -112.3953777689341393 Iter. 5: Coupled cluster CC3 energy : -112.3953761762463870 Iter. 6: Coupled cluster CC3 energy : -112.3953762788540018 Iter. 7: Coupled cluster CC3 energy : -112.3953762673598646 Iter. 8: Coupled cluster CC3 energy : -112.3953762679664123 CC3 energy converged to within 0.10D-07 is -112.395376267966 Final 2-norm of the CC vector function: 3.30893113D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.1388810991 Total RSTAR energy: -112.3901808109 Total CC3 energy: -112.3953762680 +--------------------------------------------+ ! 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= 0.785129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5686416241 15.4735257109 2 0.7102273261 19.3262686479 3 0.7847461679 21.3540294831 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.826734643877160 @@ 1 2 -111.685148941829567 @@ 1 3 -111.610630100025560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7136 % Double Excitation Contribution : 5.2864 % ||T1||/||T2|| : 4.2328 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 | | 0.967640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122617 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.050219 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.055172 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.078170 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.055172 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.078170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6586 % Double Excitation Contribution : 5.3414 % ||T1||/||T2|| : 4.2097 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 | | -0.669813 | | 3 3 | 1 1 | 39 | | 0.669813 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.053027 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.053027 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.085508 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.056966 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.085508 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.056966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2588 % Double Excitation Contribution : 4.7412 % ||T1||/||T2|| : 4.4824 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 | | 0.563389 | | 1 1 | 2 3 | 24 | | 0.627392 | | 2 2 | 1 1 | 34 | | -0.320059 | | 3 3 | 1 1 | 39 | | -0.320059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.052311 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045617 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045617 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.071784 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.071784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043549 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= 0.784746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568642 15.473533 2 0.710228 19.326275 3 0.784746 21.354025 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.610630257008737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7136 % Double Excitation Contribution : 5.2864 % ||T1||/||T2|| : 4.2328 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 | | 0.967640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122617 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.050219 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.055172 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.078170 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.055172 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.078170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6586 % Double Excitation Contribution : 5.3414 % ||T1||/||T2|| : 4.2097 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 | | -0.669813 | | 3 3 | 1 1 | 39 | | 0.669813 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.053027 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.053027 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.085508 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.056966 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.085508 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.056966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2588 % Double Excitation Contribution : 4.7412 % ||T1||/||T2|| : 4.4824 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 | | 0.563389 | | 1 1 | 2 3 | 24 | | 0.627392 | | 2 2 | 1 1 | 34 | | -0.320059 | | 3 3 | 1 1 | 39 | | -0.320059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.052311 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045617 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045617 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.071784 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.071784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043549 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= 0.710228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568715 15.475510 2 0.710334 19.329175 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= 0.710334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568714 15.475508 2 0.710334 19.329174 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.685042189470138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7290 % Double Excitation Contribution : 5.2710 % ||T1||/||T2|| : 4.2393 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 | | 0.967720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122427 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.050212 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.055072 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.078056 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.055072 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.078056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194658 Printed all double excitations greater than 0.045917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6915 % Double Excitation Contribution : 5.3085 % ||T1||/||T2|| : 4.2235 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 | | -0.669932 | | 3 3 | 1 1 | 39 | | 0.669932 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052893 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.052893 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.084962 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.056765 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084962 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.056765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194619 Printed all double excitations greater than 0.046080 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568843 15.479018 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568843 15.479016 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.826532893777582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7566 % Double Excitation Contribution : 5.2434 % ||T1||/||T2|| : 4.2511 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 | | 0.967861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122101 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.050188 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.054890 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077855 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.054890 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194686 Printed all double excitations greater than 0.045797 -------------------------- 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= 0.680312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5427712081 14.7695558817 2 0.6442308440 17.5304130165 3 0.6797598639 18.4972068281 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.852605059865439 @@ 1 2 -111.751145423947023 @@ 1 3 -111.715616404028466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7275 % Double Excitation Contribution (+/-): 0.1984 % / 1.0741 % ||T1||/||T2|| : 8.8082 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 | | 0.987974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046577 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023261 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027110 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.039103 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027110 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.039103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1772 % Double Excitation Contribution (+/-): 0.2730 % / 0.5499 % ||T1||/||T2|| : 10.9786 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 | | 0.653506 | | 3 3 | 1 1 | 39 | | 0.653506 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.030112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.1073 % / 0.4392 % ||T1||/||T2|| : 13.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | -0.971553 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016167 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | -0.020031 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.014919 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016167 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | -0.020031 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.014919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014786 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= 0.679760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542771 14.769558 2 0.644231 17.530404 3 0.679760 18.497210 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.715616297733391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7275 % Double Excitation Contribution (+/-): 0.1984 % / 1.0741 % ||T1||/||T2|| : 8.8082 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 | | 0.987974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046577 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023261 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027110 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.039103 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027110 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.039103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1772 % Double Excitation Contribution (+/-): 0.2730 % / 0.5499 % ||T1||/||T2|| : 10.9786 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 | | 0.653505 | | 3 3 | 1 1 | 39 | | 0.653505 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.030112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.1073 % / 0.4392 % ||T1||/||T2|| : 13.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | -0.971553 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016167 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | -0.020031 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.014919 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016167 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | -0.020031 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.014919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014786 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= 0.644231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542802 14.770399 2 0.644233 17.530459 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.751143724593149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7288 % Double Excitation Contribution (+/-): 0.1982 % / 1.0730 % ||T1||/||T2|| : 8.8128 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 | | 0.987978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046554 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023248 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027092 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.039081 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027092 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.039081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1781 % Double Excitation Contribution (+/-): 0.2726 % / 0.5494 % ||T1||/||T2|| : 10.9847 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 | | 0.653510 | | 3 3 | 1 1 | 39 | | 0.653510 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.030083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018132 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542890 14.772800 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.852485845827104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7326 % Double Excitation Contribution (+/-): 0.1976 % / 1.0698 % ||T1||/||T2|| : 8.8263 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 | | 0.987998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046482 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023211 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027042 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.039021 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027042 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.039021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022516 ******************************************************************************* -------------------------- 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= 0.768269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4583821171 12.4732119044 2 0.6907801701 18.7970846138 3 0.7659998969 20.8439175001 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.936994150829264 @@ 2 2 -111.704596097844359 @@ 2 3 -111.629376371039143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8116 % Double Excitation Contribution : 5.1884 % ||T1||/||T2|| : 4.2748 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 | | 0.961414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052955 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100942 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048402 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045877 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.085530 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057075 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049807 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9417 % Double Excitation Contribution : 6.0583 % ||T1||/||T2|| : 3.9378 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 | | 0.941962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050345 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094348 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.125346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2404 % Double Excitation Contribution : 4.7596 % ||T1||/||T2|| : 4.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.144526 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.050024 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.054352 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.048263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043633 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= 0.766000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458384 12.473271 2 0.690778 18.797023 3 0.766003 20.843989 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.629373754656143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8116 % Double Excitation Contribution : 5.1884 % ||T1||/||T2|| : 4.2748 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 | | 0.961414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052955 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100942 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048402 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045877 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.085530 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057075 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049807 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9417 % Double Excitation Contribution : 6.0583 % ||T1||/||T2|| : 3.9378 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 | | 0.941961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050345 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094348 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.125346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2404 % Double Excitation Contribution : 4.7596 % ||T1||/||T2|| : 4.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.144526 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.050024 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.054352 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.048263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043633 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= 0.690778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458463 12.475415 2 0.690754 18.796386 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.704621781053888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8242 % Double Excitation Contribution : 5.1758 % ||T1||/||T2|| : 4.2803 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 | | 0.961474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052740 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100836 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048375 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045856 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.085398 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057000 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049723 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9749 % Double Excitation Contribution : 6.0251 % ||T1||/||T2|| : 3.9493 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 | | 0.942133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050122 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.093896 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.124850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049092 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458687 12.481496 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458686 12.481491 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.936689891062855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8596 % Double Excitation Contribution : 5.1404 % ||T1||/||T2|| : 4.2958 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 | | 0.961644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052189 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100572 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048300 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045799 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084984 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.056785 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049478 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045345 ******************************************************************************* -------------------------- 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= 0.724252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3659857602 9.9589791352 2 0.6489646787 17.6592272095 3 0.7223113792 19.6550924587 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.029390507802987 @@ 2 2 -111.746411589312586 @@ 2 3 -111.673064888764614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1101 % / 0.6618 % ||T1||/||T2|| : 11.3383 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 | | 0.968063 | | 2 1 | 2 3 | 12 | | -0.204249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032786 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018220 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019585 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.026749 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025105 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4193 % Double Excitation Contribution (+/-): 0.3704 % / 1.2103 % ||T1||/||T2|| : 7.8908 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 | | 0.952293 | | 2 1 | 2 2 | 7 | | -0.237868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029769 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.033354 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.047881 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0383 % Double Excitation Contribution (+/-): 0.1585 % / 0.8032 % ||T1||/||T2|| : 10.1481 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 | | 0.207465 | | 2 1 | 2 3 | 12 | | 0.964181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020330 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.022058 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.020708 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.040180 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.024389 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025904 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.020589 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.021797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 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= 0.722311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365987 9.959012 2 0.648960 17.659095 3 0.722313 19.655129 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.673063546333509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1101 % / 0.6618 % ||T1||/||T2|| : 11.3383 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 | | 0.968063 | | 2 1 | 2 3 | 12 | | -0.204249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032786 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018220 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019585 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.026749 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025105 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4193 % Double Excitation Contribution (+/-): 0.3704 % / 1.2103 % ||T1||/||T2|| : 7.8908 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 | | 0.952293 | | 2 1 | 2 2 | 7 | | -0.237868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029769 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.033354 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.047881 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0383 % Double Excitation Contribution (+/-): 0.1585 % / 0.8032 % ||T1||/||T2|| : 10.1481 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 | | 0.207463 | | 2 1 | 2 3 | 12 | | 0.964182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020330 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.022058 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.020708 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.040180 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.024389 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025904 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.020589 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.021797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 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= 0.648960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366057 9.960929 2 0.648928 17.658226 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.746448388984547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2294 % Double Excitation Contribution (+/-): 0.1099 % / 0.6607 % ||T1||/||T2|| : 11.3475 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 | | 0.968070 | | 2 1 | 2 3 | 12 | | -0.204241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032760 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018214 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019559 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.026716 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025077 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4273 % Double Excitation Contribution (+/-): 0.3684 % / 1.2043 % ||T1||/||T2|| : 7.9110 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 | | 0.952353 | | 2 1 | 2 2 | 7 | | -0.237820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029648 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.033186 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.047679 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.035999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025082 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366301 9.967547 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366300 9.967543 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.029075781391981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2346 % Double Excitation Contribution (+/-): 0.1094 % / 0.6560 % ||T1||/||T2|| : 11.3861 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 | | 0.968095 | | 2 1 | 2 3 | 12 | | -0.204243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032650 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018181 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019473 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.026561 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.024961 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017498 ******************************************************************************* -------------------------- 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= 0.768269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4583821171 12.4732119044 2 0.6907801701 18.7970846138 3 0.7659998969 20.8439175001 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.936994150829250 @@ 3 2 -111.704596097844359 @@ 3 3 -111.629376371039143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8116 % Double Excitation Contribution : 5.1884 % ||T1||/||T2|| : 4.2748 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 | | 0.961414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052955 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100942 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048402 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045877 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049807 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052719 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.085530 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9417 % Double Excitation Contribution : 6.0583 % ||T1||/||T2|| : 3.9378 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 | | 0.941962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050345 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.125346 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.094348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2404 % Double Excitation Contribution : 4.7596 % ||T1||/||T2|| : 4.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.144526 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.050024 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.054352 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.048263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043633 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= 0.766000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458384 12.473271 2 0.690778 18.797023 3 0.766003 20.843989 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.629373754656143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8116 % Double Excitation Contribution : 5.1884 % ||T1||/||T2|| : 4.2748 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 | | 0.961414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052955 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100942 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048402 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045877 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049807 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052719 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.085530 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9417 % Double Excitation Contribution : 6.0583 % ||T1||/||T2|| : 3.9378 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 | | 0.941961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050345 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.125346 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.094348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2404 % Double Excitation Contribution : 4.7596 % ||T1||/||T2|| : 4.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.144526 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.050024 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.054352 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.048263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043633 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= 0.690778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458463 12.475415 2 0.690754 18.796386 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.704621781053888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8242 % Double Excitation Contribution : 5.1758 % ||T1||/||T2|| : 4.2803 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 | | 0.961474 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052740 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100836 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048375 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045856 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049723 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052639 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.085398 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9749 % Double Excitation Contribution : 6.0251 % ||T1||/||T2|| : 3.9493 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 | | 0.942133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050122 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.124850 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.093896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049092 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458687 12.481496 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458686 12.481491 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.936689891062855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8596 % Double Excitation Contribution : 5.1404 % ||T1||/||T2|| : 4.2958 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 | | 0.961644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052189 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100572 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048300 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045799 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049478 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052419 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084984 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.056785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045345 ******************************************************************************* -------------------------- 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= 0.724252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3659857602 9.9589791352 2 0.6489646787 17.6592272095 3 0.7223113792 19.6550924587 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.029390507802987 @@ 3 2 -111.746411589312586 @@ 3 3 -111.673064888764628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1101 % / 0.6618 % ||T1||/||T2|| : 11.3383 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 | | 0.968063 | | 3 1 | 2 3 | 12 | | -0.204249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032786 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018220 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026749 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025105 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019585 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4193 % Double Excitation Contribution (+/-): 0.3704 % / 1.2103 % ||T1||/||T2|| : 7.8908 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 | | 0.952293 | | 3 1 | 2 2 | 7 | | -0.237868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029769 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036156 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.047881 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.033354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0383 % Double Excitation Contribution (+/-): 0.1585 % / 0.8032 % ||T1||/||T2|| : 10.1481 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 | | 0.207465 | | 3 1 | 2 3 | 12 | | 0.964181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.022058 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020330 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.020708 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.040180 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.024389 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025904 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.020589 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.021797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 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= 0.722311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365987 9.959012 2 0.648960 17.659095 3 0.722313 19.655129 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.673063546333523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1101 % / 0.6618 % ||T1||/||T2|| : 11.3383 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 | | 0.968063 | | 3 1 | 2 3 | 12 | | -0.204249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032786 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018220 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026749 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025105 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019585 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4193 % Double Excitation Contribution (+/-): 0.3704 % / 1.2103 % ||T1||/||T2|| : 7.8908 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 | | 0.952293 | | 3 1 | 2 2 | 7 | | -0.237868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029769 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036156 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.047881 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.033354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0383 % Double Excitation Contribution (+/-): 0.1585 % / 0.8032 % ||T1||/||T2|| : 10.1481 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 | | 0.207463 | | 3 1 | 2 3 | 12 | | 0.964182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.022058 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020330 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.020708 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.040180 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.024389 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025904 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.020589 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.021797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 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= 0.648960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366057 9.960929 2 0.648928 17.658226 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.746448388984547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2294 % Double Excitation Contribution (+/-): 0.1099 % / 0.6607 % ||T1||/||T2|| : 11.3475 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 | | 0.968070 | | 3 1 | 2 3 | 12 | | -0.204241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032760 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018214 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026716 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025077 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019559 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4273 % Double Excitation Contribution (+/-): 0.3684 % / 1.2043 % ||T1||/||T2|| : 7.9110 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 | | 0.952353 | | 3 1 | 2 2 | 7 | | -0.237820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029648 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035999 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.047679 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.033186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025082 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366301 9.967547 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366300 9.967543 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.029075781391981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2346 % Double Excitation Contribution (+/-): 0.1094 % / 0.6560 % ||T1||/||T2|| : 11.3861 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 | | 0.968095 | | 3 1 | 2 3 | 12 | | -0.204243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032650 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018181 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026561 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024961 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019473 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017498 ******************************************************************************* -------------------------- 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= 1.044884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7097988658 19.3146096504 2 0.7112843363 19.3550313588 3 0.9699401404 26.3934138220 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.685577402116834 @@ 4 2 -111.684091931621623 @@ 4 3 -111.425436127533615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4370 % Double Excitation Contribution : 7.5630 % ||T1||/||T2|| : 3.4960 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 | | 0.661897 | | 3 2 | 1 1 | 7 | | 0.661897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.173582 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.057191 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.057191 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057450 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192288 Printed all double excitations greater than 0.055002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5166 % Double Excitation Contribution : 3.4834 % ||T1||/||T2|| : 5.2638 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 | | -0.673553 | | 3 2 | 1 1 | 7 | | 0.673553 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.047069 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.047069 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.047069 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.047069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8612 % Double Excitation Contribution : 94.1388 % ||T1||/||T2|| : 0.2495 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 | | 0.130801 | | 3 2 | 1 1 | 7 | | 0.130801 | | 4 1 | 1 3 | 5 | | 0.150461 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.864897 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.228437 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.228437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.048420 Printed all double excitations greater than 0.194050 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= 0.969940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709933 19.318258 2 0.711318 19.355950 3 0.971866 26.445808 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= 0.971866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709930 19.318179 2 0.711318 19.355938 3 0.971818 26.444503 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.423558617999007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5024 % Double Excitation Contribution : 7.4976 % ||T1||/||T2|| : 3.5125 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 | | 0.662136 | | 3 2 | 1 1 | 7 | | 0.662136 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.172251 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.056937 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.056937 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057272 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192356 Printed all double excitations greater than 0.054764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5291 % Double Excitation Contribution : 3.4709 % ||T1||/||T2|| : 5.2736 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 | | -0.673605 | | 3 2 | 1 1 | 7 | | 0.673605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.046910 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.046910 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.046910 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.046910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8231 % Double Excitation Contribution : 94.1769 % ||T1||/||T2|| : 0.2487 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 | | 0.129610 | | 3 2 | 1 1 | 7 | | 0.129610 | | 4 1 | 1 3 | 5 | | 0.151382 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.864643 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.229419 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.229419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.048262 Printed all double excitations greater than 0.194090 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= 0.711318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710332 19.329105 2 0.711432 19.359041 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= 0.711432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710331 19.329101 2 0.711432 19.359041 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.683944591472539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7013 % Double Excitation Contribution : 7.2987 % ||T1||/||T2|| : 3.5638 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 | | 0.662854 | | 3 2 | 1 1 | 7 | | 0.662854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.168137 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.056146 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.056146 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.056727 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192563 Printed all double excitations greater than 0.054032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5687 % Double Excitation Contribution : 3.4313 % ||T1||/||T2|| : 5.3050 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 | | -0.673751 | | 3 2 | 1 1 | 7 | | 0.673751 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.046405 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.046405 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.046405 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.046405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037048 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.710333 19.329137 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.685043535319451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7013 % Double Excitation Contribution : 7.2987 % ||T1||/||T2|| : 3.5638 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 | | 0.662854 | | 3 2 | 1 1 | 7 | | 0.662854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.168137 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.056146 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.056146 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.056727 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192563 Printed all double excitations greater than 0.054032 ******************************************************************************* -------------------------- 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= 1.026506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6811885298 18.5360828039 2 0.6998334073 19.0434357288 3 0.9413573738 25.6156371771 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.714187738164227 @@ 4 2 -111.695542860675729 @@ 4 3 -111.454018894175945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0729 % Double Excitation Contribution (+/-): 0.1760 % / 0.7510 % ||T1||/||T2|| : 10.3377 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 | | 0.675352 | | 3 2 | 1 1 | 7 | | 0.675352 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022504 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6918 % Double Excitation Contribution (+/-): 0.2135 % / 2.0947 % ||T1||/||T2|| : 6.5057 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 | | 0.676809 | | 3 2 | 1 1 | 7 | | -0.676809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.096079 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.030654 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.030654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5335 % Double Excitation Contribution (+/-): 5.0044 % / 82.4621 % ||T1||/||T2|| : 0.3785 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 | | 0.234990 | | 2 3 | 2 1 | 13 | | -0.077532 | | 3 2 | 1 1 | 7 | | -0.234990 | | 3 2 | 2 1 | 8 | | 0.077532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.222649 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.189292 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.222655 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.770963 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.196246 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.196246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.070805 Printed all double excitations greater than 0.187047 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= 0.941357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681204 18.536507 2 0.699998 19.047922 3 0.943560 25.675567 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= 0.943560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681205 18.536543 2 0.699996 19.047872 3 0.943504 25.674059 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.451871948225744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.1754 % / 0.7485 % ||T1||/||T2|| : 10.3557 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 | | 0.675374 | | 3 2 | 1 1 | 7 | | 0.675373 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022428 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7168 % Double Excitation Contribution (+/-): 0.2124 % / 2.0708 % ||T1||/||T2|| : 6.5420 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 | | 0.676897 | | 3 2 | 1 1 | 7 | | -0.676897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.095186 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.030491 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.030491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2720 % Double Excitation Contribution (+/-): 5.0207 % / 82.7073 % ||T1||/||T2|| : 0.3740 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 | | 0.232414 | | 2 3 | 2 1 | 13 | | -0.076992 | | 3 2 | 1 1 | 7 | | -0.232414 | | 3 2 | 2 1 | 8 | | 0.076992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.222637 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.189549 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.222640 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.771755 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.197469 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.197469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.070063 Printed all double excitations greater than 0.187326 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= 0.699996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681244 18.537591 2 0.700415 19.059248 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= 0.700415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681244 18.537597 2 0.700415 19.059248 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.694961766695215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0856 % Double Excitation Contribution (+/-): 0.1737 % / 0.7407 % ||T1||/||T2|| : 10.4097 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 | | 0.675408 | | 3 2 | 1 1 | 7 | | 0.675408 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022187 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7815 % Double Excitation Contribution (+/-): 0.2100 % / 2.0085 % ||T1||/||T2|| : 6.6390 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 | | 0.677112 | | 3 2 | 1 1 | 7 | | -0.677112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.092782 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.030046 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.030046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029789 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.681244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.681253 18.537850 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.714122803591493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.1736 % / 0.7401 % ||T1||/||T2|| : 10.4138 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 | | 0.675409 | | 3 2 | 1 1 | 7 | | 0.675409 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022176 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019117 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.1388810991 Total MP2 energy: -112.3761938533 Total CC2 energy: -112.3774888293 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5747522 | 15.63980 | 126143.519 | 97.20 | | ^1A1 | 2 | 0.7221271 | 19.65008 | 158488.584 | 97.92 | | ^1A1 | 3 | 0.7883236 | 21.45138 | 173017.032 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5469953 | 14.88450 | 120051.588 | 99.27 | | ^3A1 | 2 | 0.6485962 | 17.64920 | 142350.404 | 99.44 | | ^3A1 | 3 | 0.6793872 | 18.48707 | 149108.247 | 99.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4651822 | 12.65825 | 102095.685 | 97.35 | | ^1B1 | 2 | 0.6892118 | 18.75441 | 151264.498 | 96.16 | | ^1B1 | 3 | 0.7738259 | 21.05687 | 169835.142 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3668304 | 9.98196 | 80509.959 | 99.55 | | ^3B1 | 2 | 0.6470544 | 17.60725 | 142012.021 | 98.84 | | ^3B1 | 3 | 0.7283933 | 19.82059 | 159863.851 | 99.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4651822 | 12.65825 | 102095.685 | 97.35 | | ^1B2 | 2 | 0.6892118 | 18.75441 | 151264.498 | 96.16 | | ^1B2 | 3 | 0.7738259 | 21.05687 | 169835.142 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3668304 | 9.98196 | 80509.959 | 99.55 | | ^3B2 | 2 | 0.6470544 | 17.60725 | 142012.021 | 98.84 | | ^3B2 | 3 | 0.7283933 | 19.82059 | 159863.851 | 99.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7152605 | 19.46323 | 156981.526 | 97.84 | | ^1A2 | 2 | 0.7221278 | 19.65010 | 158488.726 | 97.41 | | ^1A2 | 3 | 1.0610483 | 28.87259 | 232873.186 | 97.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6846291 | 18.62971 | 150258.717 | 99.37 | | ^3A2 | 2 | 0.7135782 | 19.41745 | 156612.306 | 99.20 | | ^3A2 | 3 | 1.0399637 | 28.29885 | 228245.650 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8027366608 2 ^1A1 -111.6553616996 3 ^1A1 -111.5891652211 1 ^3A1 -111.8304935417 2 ^3A1 -111.7288926594 3 ^3A1 -111.6981016614 1 ^1B1 -111.9123066582 2 ^1B1 -111.6882770591 3 ^1B1 -111.6036629760 1 ^3B1 -112.0106584607 2 ^3B1 -111.7304344476 3 ^3B1 -111.6490955209 1 ^1B2 -111.9123066582 2 ^1B2 -111.6882770591 3 ^1B2 -111.6036629760 1 ^3B2 -112.0106584607 2 ^3B2 -111.7304344476 3 ^3B2 -111.6490955209 1 ^1A2 -111.6622283617 2 ^1A2 -111.6553610518 3 ^1A2 -111.3164405108 1 ^3A2 -111.6928597326 2 ^3A2 -111.6639106532 3 ^3A2 -111.3375251177 Total SCF energy: -112.1388810991 Total RSTAR energy: -112.3774888293 Total CCSD energy: -112.3901808109 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5699006 | 15.50778 | 125078.724 | 95.39 | | ^1A1 | 2 | 0.7127439 | 19.39475 | 156429.213 | 95.74 | | ^1A1 | 3 | 0.7851286 | 21.36444 | 172315.804 | 96.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5438627 | 14.79926 | 119364.073 | 98.88 | | ^3A1 | 2 | 0.6434511 | 17.50920 | 141221.196 | 99.27 | | ^3A1 | 3 | 0.6803115 | 18.51222 | 149311.124 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4597445 | 12.51028 | 100902.243 | 95.39 | | ^1B1 | 2 | 0.6900866 | 18.77821 | 151456.492 | 95.18 | | ^1B1 | 3 | 0.7682685 | 20.90565 | 168615.450 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3668702 | 9.98305 | 80518.705 | 99.30 | | ^3B1 | 2 | 0.6477131 | 17.62517 | 142156.583 | 98.72 | | ^3B1 | 3 | 0.7242521 | 19.70790 | 158954.955 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4597445 | 12.51028 | 100902.243 | 95.39 | | ^1B2 | 2 | 0.6900866 | 18.77821 | 151456.492 | 95.18 | | ^1B2 | 3 | 0.7682685 | 20.90565 | 168615.450 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3668702 | 9.98305 | 80518.705 | 99.30 | | ^3B2 | 2 | 0.6477131 | 17.62517 | 142156.583 | 98.72 | | ^3B2 | 3 | 0.7242521 | 19.70790 | 158954.955 | 99.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7120201 | 19.37505 | 156270.353 | 96.99 | | ^1A2 | 2 | 0.7127434 | 19.39473 | 156429.083 | 94.31 | | ^1A2 | 3 | 1.0448837 | 28.43273 | 229325.465 | 38.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6810632 | 18.53267 | 149476.094 | 99.19 | | ^3A2 | 2 | 0.7031581 | 19.13391 | 154325.370 | 98.33 | | ^3A2 | 3 | 1.0265064 | 27.93266 | 225292.109 | 98.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8202802049 2 ^1A1 -111.6774368671 3 ^1A1 -111.6050522297 1 ^3A1 -111.8463180716 2 ^3A1 -111.7467296920 3 ^3A1 -111.7098692686 1 ^1B1 -111.9304363581 2 ^1B1 -111.7000942524 3 ^1B1 -111.6219122870 1 ^3B1 -112.0233105949 2 ^3B1 -111.7424677562 3 ^3B1 -111.6659287408 1 ^1B2 -111.9304363581 2 ^1B2 -111.7000942524 3 ^1B2 -111.6219122870 1 ^3B2 -112.0233105949 2 ^3B2 -111.7424677562 3 ^3B2 -111.6659287408 1 ^1A2 -111.6781606863 2 ^1A2 -111.6774374573 3 ^1A2 -111.3452971023 1 ^3A2 -111.7091176092 2 ^3A2 -111.6870226793 3 ^3A2 -111.3636744222 Total SCF energy: -112.1388810991 Total RSTAR energy: -112.3901808109 Total CC3 energy: -112.3953762680 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5688434 | 15.47902 | 124846.689 | 94.76 | | ^1A1 | 2 | 0.7103341 | 19.32917 | 155900.309 | 94.69 | | ^1A1 | 3 | 0.7847460 | 21.35403 | 172231.840 | 95.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5428904 | 14.77280 | 119150.674 | 98.73 | | ^3A1 | 2 | 0.6442325 | 17.53046 | 141392.699 | 99.18 | | ^3A1 | 3 | 0.6797600 | 18.49721 | 149190.068 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4586864 | 12.48149 | 100670.023 | 94.86 | | ^1B1 | 2 | 0.6907545 | 18.79639 | 151603.085 | 93.97 | | ^1B1 | 3 | 0.7660025 | 20.84399 | 168118.118 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3663005 | 9.96754 | 80393.664 | 99.23 | | ^3B1 | 2 | 0.6489279 | 17.65823 | 142423.206 | 98.43 | | ^3B1 | 3 | 0.7223127 | 19.65513 | 158529.317 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4586864 | 12.48149 | 100670.023 | 94.86 | | ^1B2 | 2 | 0.6907545 | 18.79639 | 151603.085 | 93.97 | | ^1B2 | 3 | 0.7660025 | 20.84399 | 168118.118 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3663005 | 9.96754 | 80393.664 | 99.23 | | ^3B2 | 2 | 0.6489279 | 17.65823 | 142423.206 | 98.43 | | ^3B2 | 3 | 0.7223127 | 19.65513 | 158529.317 | 99.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7103327 | 19.32914 | 155900.013 | 92.70 | | ^1A2 | 2 | 0.7114317 | 19.35904 | 156141.204 | 96.57 | | ^1A2 | 3 | 0.9718176 | 26.44450 | 213289.319 | 5.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6812535 | 18.53785 | 149517.852 | 99.09 | | ^3A2 | 2 | 0.7004145 | 19.05925 | 153723.213 | 97.78 | | ^3A2 | 3 | 0.9435043 | 25.67406 | 207075.261 | 12.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.8265328938 2 ^1A1 -111.6850421895 3 ^1A1 -111.6106302570 1 ^3A1 -111.8524858458 2 ^3A1 -111.7511437246 3 ^3A1 -111.7156162977 1 ^1B1 -111.9366898911 2 ^1B1 -111.7046217811 3 ^1B1 -111.6293737547 1 ^3B1 -112.0290757814 2 ^3B1 -111.7464483890 3 ^3B1 -111.6730635463 1 ^1B2 -111.9366898911 2 ^1B2 -111.7046217811 3 ^1B2 -111.6293737547 1 ^3B2 -112.0290757814 2 ^3B2 -111.7464483890 3 ^3B2 -111.6730635463 1 ^1A2 -111.6850435353 2 ^1A2 -111.6839445915 3 ^1A2 -111.4235586180 1 ^3A2 -111.7141228036 2 ^3A2 -111.6949617667 3 ^3A2 -111.4518719482 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 679.303 99.491 Date and time (Linux) : Wed Oct 9 14:40:58 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 20 seconds Total wall time used in DALTON: 1 minute 40 seconds Date and time (Linux) : Wed Oct 9 14:40:58 2019 Host name : nazare063.cluster