************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:36:58 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.98589333 Isotope 1 6 : 0.00000000 0.00000000 -1.31410667 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3141066690 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.156451 0.000000 1.000000 0.000000 IC 10.156451 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 49759.41 MHz ( 1.659795 cm-1) @ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213 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: 0.05 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 -20.684579 -11.345678 -1.539720 -0.800524 -0.471556 -0.162842 Huckel EWMO eigenvalues for symmetry : 2 -0.700707 -0.322393 Huckel EWMO eigenvalues for symmetry : 3 -0.700707 -0.322393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:58 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.501956216 1.92D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.007367 @ MULPOP C 0.33; O -0.33; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.713173356 4.17D-01 -2.11D-01 5 1 1 0 Virial theorem: -V/T = 2.005835 @ MULPOP C 0.05; O -0.05; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.722819570 2.43D-01 -9.65D-03 5 1 1 0 Virial theorem: -V/T = 2.003418 @ MULPOP C 0.24; O -0.24; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.725450258 6.17D-02 -2.63D-03 5 1 1 0 Virial theorem: -V/T = 2.006024 @ MULPOP C 0.17; O -0.17; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.725728840 9.64D-03 -2.79D-04 5 1 1 0 Virial theorem: -V/T = 2.005444 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 6 -112.725741787 4.34D-03 -1.29D-05 5 1 1 0 Virial theorem: -V/T = 2.005419 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 7 -112.725743380 6.29D-04 -1.59D-06 5 1 1 0 Virial theorem: -V/T = 2.005435 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 8 -112.725743431 6.40D-05 -5.16D-08 5 1 1 0 Virial theorem: -V/T = 2.005437 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 9 -112.725743432 5.19D-06 -5.23D-10 5 1 1 0 Virial theorem: -V/T = 2.005437 @ MULPOP C 0.18; O -0.18; ----------------------------------------------------------------------------- @ 10 -112.725743432 6.24D-07 -3.38D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.725743431678 6.24D-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 -20.67168737 -11.40295649 -1.46336109 -0.79483570 -0.55727941 0.37176028 0.63741857 0.87654049 1.06685139 1.34098121 1.82641658 2.11571241 2.64617974 2.92930435 3.74479350 5.96645010 2 B1 -0.59840231 0.11921253 0.66862866 1.23762775 1.49382063 3.34200954 3 B2 -0.59840231 0.11921253 0.66862866 1.23762775 1.49382063 3.34200954 4 A2 1.34098121 2.92930435 E(LUMO) : 0.11921253 au (symmetry 2) - E(HOMO) : -0.55727941 au (symmetry 1) ------------------------------------------ gap : 0.67649195 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.725743431678 @ Nuclear repulsion: 20.869565217391 @ Electronic energy: -133.595308649069 @ Final gradient norm: 0.000000623847 Date and time (Linux) : Wed Oct 9 14:36:58 2019 Host name : nazare070.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 0.0001 1.0003 -0.0095 0.0139 -0.0055 -0.0817 -0.5596 2 C :s 0.0003 0.0038 0.4053 0.6903 0.5589 -0.1397 -2.4031 3 C :s 0.0010 0.0018 -0.1558 -0.1945 0.2222 1.6495 3.3237 4 C :pz -0.0001 0.0043 0.2835 0.1503 -0.6862 0.1528 0.6354 5 C :pz 0.0006 -0.0015 -0.1159 -0.1093 0.1556 1.6248 -0.6364 6 C :dxx 0.0000 -0.0013 -0.0107 -0.0035 0.0073 -0.0218 -0.1642 7 C :dyy 0.0000 -0.0013 -0.0107 -0.0035 0.0073 -0.0218 -0.1642 8 C :dzz -0.0003 -0.0000 0.0259 0.0119 -0.0244 0.0119 -0.1828 9 O :s 1.0005 -0.0001 -0.0062 -0.0023 -0.0015 0.0680 -0.0078 10 O :s 0.0037 0.0011 0.8345 -0.4682 -0.0204 -0.1799 -0.0911 11 O :s -0.0020 -0.0034 -0.1037 -0.1142 0.0452 -1.6923 -0.1059 12 O :pz -0.0022 -0.0005 -0.1976 -0.6606 0.4399 0.1727 -0.1317 13 O :pz 0.0018 0.0018 0.0608 0.0590 -0.0146 0.5859 0.0944 14 O :dxx -0.0007 0.0001 -0.0023 -0.0031 0.0022 0.0271 0.0005 15 O :dyy -0.0007 0.0001 -0.0023 -0.0031 0.0022 0.0271 0.0005 16 O :dzz -0.0004 0.0000 0.0119 0.0152 -0.0096 0.0015 0.0065 Orbital 8 9 10 11 12 13 14 1 C :s -0.3008 -0.2471 -0.0000 0.0854 0.0546 0.1352 0.0000 2 C :s -1.4846 -0.8301 -0.0000 0.3358 -0.5123 2.3459 0.0000 3 C :s 1.4003 -0.0600 0.0000 1.8852 -0.3096 -0.0936 -0.0000 4 C :pz -1.4584 -0.4593 -0.0000 0.6632 -0.3482 -0.6205 0.0000 5 C :pz 1.3593 -0.1145 0.0000 1.1140 -0.1249 0.0180 -0.0000 6 C :dxx -0.1179 0.0828 0.4940 -0.1543 0.5085 -0.6499 -0.0940 7 C :dyy -0.1179 0.0828 -0.4940 -0.1543 0.5085 -0.6499 0.0940 8 C :dzz 0.1227 -0.3050 0.0000 0.2881 -0.4534 -1.0920 -0.0000 9 O :s 0.0444 0.0465 -0.0000 0.7829 0.3058 0.1006 -0.0000 10 O :s 0.4197 0.3514 0.0000 3.0040 1.2886 0.4071 -0.0000 11 O :s -0.5136 0.4524 0.0000 -6.0710 -0.8695 0.2857 0.0000 12 O :pz -0.5508 0.9563 0.0000 0.2050 -1.1256 -0.5659 -0.0000 13 O :pz -0.1487 -1.9717 -0.0000 1.0723 0.9602 -0.1287 0.0000 14 O :dxx 0.0351 0.0277 0.0408 0.1195 0.0586 -0.0016 0.5012 15 O :dyy 0.0351 0.0277 -0.0408 0.1195 0.0586 -0.0016 -0.5012 16 O :dzz -0.0582 0.0350 0.0000 0.2263 0.0736 0.0989 -0.0000 Orbital 15 1 C :s 0.3676 2 C :s 1.5906 3 C :s -0.2009 4 C :pz 1.3922 5 C :pz -0.1717 6 C :dxx -0.0936 7 C :dyy -0.0936 8 C :dzz 0.3029 9 O :s 0.2820 10 O :s 1.0087 11 O :s -2.5599 12 O :pz 0.2480 13 O :pz 0.9563 14 O :dxx 0.3554 15 O :dyy 0.3554 16 O :dzz -0.6772 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.4166 -0.6999 -1.5471 0.0665 -0.1333 0.3085 2 C :px 0.0483 -0.3822 1.7740 -0.5137 0.3196 0.0495 3 C :dxz -0.0595 0.0103 -0.0411 -0.1736 1.0381 0.5882 4 O :px -0.8004 0.4984 -0.0049 -1.3791 -0.3561 0.0302 5 O :px -0.0058 0.2243 -0.0621 1.9312 -0.1685 -0.4041 6 O :dxz 0.0280 0.0094 0.0415 0.0358 -0.1158 1.0914 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.4166 -0.6999 -1.5471 0.0665 -0.1333 0.3085 2 C :py 0.0483 -0.3822 1.7740 -0.5137 0.3196 0.0495 3 C :dyz -0.0595 0.0103 -0.0411 -0.1736 1.0381 0.5882 4 O :py -0.8004 0.4984 -0.0049 -1.3791 -0.3561 0.0302 5 O :py -0.0058 0.2243 -0.0621 1.9312 -0.1685 -0.4041 6 O :dyz 0.0280 0.0094 0.0415 0.0358 -0.1158 1.0914 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9880 -0.1880 2 O :dxy -0.0817 1.0024 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:36:58 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -113.0386681431199776 Iter. 1: Coupled cluster CC2 energy : -113.0374978703818130 Iter. 2: Coupled cluster CC2 energy : -113.0467707406861990 Iter. 3: Coupled cluster CC2 energy : -113.0505041072693899 Iter. 4: Coupled cluster CC2 energy : -113.0503327556872364 Iter. 5: Coupled cluster CC2 energy : -113.0503131682372526 Iter. 6: Coupled cluster CC2 energy : -113.0503224296060409 Iter. 7: Coupled cluster CC2 energy : -113.0503208566551763 Iter. 8: Coupled cluster CC2 energy : -113.0503202742324902 Iter. 9: Coupled cluster CC2 energy : -113.0503203325654766 Iter. 10: Coupled cluster CC2 energy : -113.0503204203578207 Iter. 11: Coupled cluster CC2 energy : -113.0503204275368745 CC2 energy converged to within 0.10D-07 is -113.050320427537 Final 2-norm of the CC vector function: 2.54527622D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7257434317 Total MP2 energy: -113.0386681431 Total CC2 energy: -113.0503204275 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3435774338 9.3492175568 2 0.4657749906 12.6743822239 3 0.6034280280 16.4201119129 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.706742993744712 @@ 1 2 -112.584545436963978 @@ 1 3 -112.446892399538243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4936 % Double Excitation Contribution : 3.5064 % ||T1||/||T2|| : 5.2459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.687094 | | 3 3 | 1 1 | 61 | | 0.687094 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.080898 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8141 % Double Excitation Contribution : 6.1859 % ||T1||/||T2|| : 3.8943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.274160 | | 2 2 | 1 1 | 56 | | 0.633870 | | 3 3 | 1 1 | 61 | | 0.633870 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.088946 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.146171 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.088946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193715 Printed all double excitations greater than 0.049743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7401 % Double Excitation Contribution : 4.2599 % ||T1||/||T2|| : 4.7407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.935359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.073812 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.071602 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.071602 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.049867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041279 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691332518 7.3234883178 2 0.3023288272 8.2267858735 3 0.5396929292 14.6857916515 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.781187175757466 @@ 1 2 -112.747991600381539 @@ 1 3 -112.510627498351113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0574 % Double Excitation Contribution (+/-): 0.5268 % / 0.4158 % ||T1||/||T2|| : 10.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691717 | | 3 3 | 1 1 | 61 | | 0.691717 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.054107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9072 % Double Excitation Contribution (+/-): 0.2184 % / 0.8744 % ||T1||/||T2|| : 9.5137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.693485 | | 3 3 | 1 1 | 61 | | -0.693485 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.063476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.3448 % / 0.7901 % ||T1||/||T2|| : 9.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.977277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.023225 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.025256 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.032932 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.022184 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.025256 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.032932 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.022184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2974047269 8.0927942887 2 0.5003105826 13.6141434878 3 0.6518371522 17.7373911899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.752915700666250 @@ 2 2 -112.550009844922101 @@ 2 3 -112.398483275371788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9312 % Double Excitation Contribution : 4.0688 % ||T1||/||T2|| : 4.8557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.949028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098204 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080869 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.041888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0815 % Double Excitation Contribution : 7.9185 % ||T1||/||T2|| : 3.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.925214 | | 2 1 | 1 5 | 21 | | 0.202615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.086387 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.077731 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.139993 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.110051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6749 % Double Excitation Contribution : 4.3251 % ||T1||/||T2|| : 4.7033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.965222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.112836 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.043957 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.092715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041594 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2188591547 5.9554605471 2 0.4264066212 11.6031144001 3 0.6181073633 16.8195569471 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.831461272813272 @@ 2 2 -112.623913806300976 @@ 2 3 -112.432213064187451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2181 % Double Excitation Contribution (+/-): 0.2220 % / 0.5598 % ||T1||/||T2|| : 11.2651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.979610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.022543 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022503 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029915 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.019685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution (+/-): 0.5850 % / 1.4584 % ||T1||/||T2|| : 6.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.972940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044830 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.041449 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046724 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.033628 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.033023 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.045339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7733 % Double Excitation Contribution (+/-): 0.3251 % / 0.9015 % ||T1||/||T2|| : 8.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.973212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.049312 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.038133 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.044534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022151 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2974047269 8.0927942887 2 0.5003105826 13.6141434878 3 0.6518371522 17.7373911899 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.752915700666250 @@ 3 2 -112.550009844922101 @@ 3 3 -112.398483275371788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9312 % Double Excitation Contribution : 4.0688 % ||T1||/||T2|| : 4.8557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.949028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080869 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098204 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.041888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0815 % Double Excitation Contribution : 7.9185 % ||T1||/||T2|| : 3.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.925214 | | 3 1 | 1 5 | 21 | | 0.202615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.077731 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.086387 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.110051 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.139993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6749 % Double Excitation Contribution : 4.3251 % ||T1||/||T2|| : 4.7033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.965222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.092715 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.112836 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.043957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041594 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2188591547 5.9554605471 2 0.4264066212 11.6031144001 3 0.6181073633 16.8195569471 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.831461272813272 @@ 3 2 -112.623913806300976 @@ 3 3 -112.432213064187451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2181 % Double Excitation Contribution (+/-): 0.2220 % / 0.5598 % ||T1||/||T2|| : 11.2651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.979610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029915 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.022543 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.019685 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution (+/-): 0.5850 % / 1.4584 % ||T1||/||T2|| : 6.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.972940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046724 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044830 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.045339 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.033628 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.033023 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.041449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7733 % Double Excitation Contribution (+/-): 0.3251 % / 0.9015 % ||T1||/||T2|| : 8.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.973212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.044534 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.049312 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.038133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022151 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3312680162 9.0142612655 2 0.3435770866 9.3492081099 3 0.8651433552 23.5417482341 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.719052411327866 @@ 4 2 -112.706743340912169 @@ 4 3 -112.185177072372781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8950 % Double Excitation Contribution : 4.1050 % ||T1||/||T2|| : 4.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.684259 | | 3 2 | 1 1 | 11 | | -0.684254 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.072032 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.072031 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.072033 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.072032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0555 % Double Excitation Contribution : 4.9445 % ||T1||/||T2|| : 4.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.681947 | | 3 2 | 1 1 | 11 | | 0.681962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.083527 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.077063 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.077061 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.083525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1747 % Double Excitation Contribution : 7.8253 % ||T1||/||T2|| : 3.4321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.670860 | | 3 2 | 2 1 | 12 | | 0.670903 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.107577 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.106657 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.106651 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.107571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192015 Printed all double excitations greater than 0.055948 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3023254177 8.2266930976 2 0.3281685637 8.9299208711 3 0.8629420414 23.4818474387 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.747995009833573 @@ 4 2 -112.722151863886822 @@ 4 3 -112.187378386164767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9072 % Double Excitation Contribution (+/-): 0.2184 % / 0.8744 % ||T1||/||T2|| : 9.5134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.693487 | | 3 2 | 1 1 | 11 | | 0.693483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.033359 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.030115 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.030114 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.033356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6310 % Double Excitation Contribution (+/-): 0.2454 % / 1.1236 % ||T1||/||T2|| : 8.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.693938 | | 3 2 | 1 1 | 11 | | 0.693940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.039676 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033118 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.033118 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.039675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6860 % Double Excitation Contribution (+/-): 0.5323 % / 1.7818 % ||T1||/||T2|| : 6.4973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.690164 | | 3 2 | 2 1 | 12 | | 0.690216 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.034847 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.051906 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.051416 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.034843 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.051410 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.051900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030424 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0503204275368745 Iter. 1: Coupled cluster CCSD energy : -113.0288869685653594 Iter. 2: Coupled cluster CCSD energy : -113.0383981022039990 Iter. 3: Coupled cluster CCSD energy : -113.0414058486590676 Iter. 4: Coupled cluster CCSD energy : -113.0416508375948865 Iter. 5: Coupled cluster CCSD energy : -113.0416817500147744 Iter. 6: Coupled cluster CCSD energy : -113.0416564284532512 Iter. 7: Coupled cluster CCSD energy : -113.0416488335917080 Iter. 8: Coupled cluster CCSD energy : -113.0416472597177346 Iter. 9: Coupled cluster CCSD energy : -113.0416466386267160 Iter. 10: Coupled cluster CCSD energy : -113.0416466489681824 Iter. 11: Coupled cluster CCSD energy : -113.0416465277276643 Iter. 12: Coupled cluster CCSD energy : -113.0416465186039829 CCSD energy converged to within 0.10D-07 is -113.041646518604 Final 2-norm of the CC vector function: 1.69356599D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7257434317 Total RSTAR energy: -113.0503204275 Total CCSD energy: -113.0416465186 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3205087672 8.7214872065 2 0.4826032646 13.1323028551 3 0.6062545043 16.4970242462 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.721137751419050 @@ 1 2 -112.559043253965328 @@ 1 3 -112.435392014277497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1169 % Double Excitation Contribution : 5.8831 % ||T1||/||T2|| : 3.9997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.677776 | | 3 3 | 1 1 | 61 | | 0.677776 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.111757 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.111757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194028 Printed all double excitations greater than 0.048510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1076 % Double Excitation Contribution : 6.8924 % ||T1||/||T2|| : 3.6754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.313999 | | 2 2 | 1 1 | 56 | | 0.619226 | | 3 3 | 1 1 | 61 | | 0.619226 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104574 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.106291 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.104574 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.068689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.192985 Printed all double excitations greater than 0.052507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1180 % Double Excitation Contribution : 7.8820 % ||T1||/||T2|| : 3.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.901132 | | 2 2 | 1 1 | 56 | | -0.212042 | | 3 3 | 1 1 | 61 | | -0.212042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.096523 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.064754 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.064434 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.064754 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.064434 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.060691 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.060691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056150 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2520801812 6.8594506627 2 0.2869777265 7.8090611754 3 0.5389572245 14.6657721087 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.789566337391577 @@ 1 2 -112.754668792108276 @@ 1 3 -112.502689294101003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.5142 % / 0.5131 % ||T1||/||T2|| : 9.8154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691066 | | 3 3 | 1 1 | 61 | | 0.691066 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.054115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6760 % Double Excitation Contribution (+/-): 0.1570 % / 1.1669 % ||T1||/||T2|| : 8.6331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.692265 | | 3 3 | 1 1 | 61 | | -0.692265 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.075106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2340 % Double Excitation Contribution (+/-): 0.2284 % / 1.5376 % ||T1||/||T2|| : 7.4583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.972146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.030561 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.033112 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.034890 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.033112 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.034890 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.027031 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.032918 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.027031 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.032918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026578 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2950833590 8.0296266563 2 0.4868735959 13.2485044795 3 0.6381649199 17.3653508236 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.746563159581271 @@ 2 2 -112.554772922711479 @@ 2 3 -112.403481598744051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6861 % Double Excitation Contribution : 5.3139 % ||T1||/||T2|| : 4.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.946035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109765 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072710 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.056717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194614 Printed all double excitations greater than 0.046104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0013 % Double Excitation Contribution : 19.9987 % ||T1||/||T2|| : 2.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.871455 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.321012 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.155858 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.173527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.178887 Printed all double excitations greater than 0.089440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4256 % Double Excitation Contribution : 12.5744 % ||T1||/||T2|| : 2.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.920969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.126736 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.079901 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080180 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.206817 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.123244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.187003 Printed all double excitations greater than 0.070921 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2155954100 5.8666495365 2 0.4250157882 11.5652679077 3 0.5682708702 15.4634369856 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.826051108563334 @@ 2 2 -112.616630730415295 @@ 2 3 -112.473375648359166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.1793 % / 0.8816 % ||T1||/||T2|| : 9.6571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.977022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033242 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.030164 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4509 % Double Excitation Contribution (+/-): 0.3675 % / 2.1816 % ||T1||/||T2|| : 6.1829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.968876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047610 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035320 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.034201 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.076977 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.058436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9683 % Double Excitation Contribution (+/-): 12.8862 % / 70.1455 % ||T1||/||T2|| : 0.4521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.331626 | | 1 2 | 3 1 | 28 | | -0.086514 | | 2 1 | 1 4 | 16 | | 0.155806 | | 2 1 | 1 5 | 21 | | 0.103890 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.470903 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.335435 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.623192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.082385 Printed all double excitations greater than 0.182243 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2950833590 8.0296266563 2 0.4868735959 13.2485044795 3 0.6381649199 17.3653508236 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.746563159581271 @@ 3 2 -112.554772922711479 @@ 3 3 -112.403481598744051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6861 % Double Excitation Contribution : 5.3139 % ||T1||/||T2|| : 4.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.946035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072710 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109765 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.056717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194614 Printed all double excitations greater than 0.046104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0013 % Double Excitation Contribution : 19.9987 % ||T1||/||T2|| : 2.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.871455 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.155858 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.321012 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.173527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.178887 Printed all double excitations greater than 0.089440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4256 % Double Excitation Contribution : 12.5744 % ||T1||/||T2|| : 2.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.920969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.079901 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080180 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.126736 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.123244 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.206817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.187003 Printed all double excitations greater than 0.070921 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2155954100 5.8666495365 2 0.4250157882 11.5652679077 3 0.5682708702 15.4634369856 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.826051108563348 @@ 3 2 -112.616630730415295 @@ 3 3 -112.473375648359166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9391 % Double Excitation Contribution (+/-): 0.1793 % / 0.8816 % ||T1||/||T2|| : 9.6571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.977022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033242 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.030164 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4509 % Double Excitation Contribution (+/-): 0.3675 % / 2.1816 % ||T1||/||T2|| : 6.1829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.968876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035320 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047610 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.076977 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.034201 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.058436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9683 % Double Excitation Contribution (+/-): 12.8862 % / 70.1455 % ||T1||/||T2|| : 0.4521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.331626 | | 1 3 | 3 1 | 30 | | -0.086514 | | 3 1 | 1 4 | 16 | | 0.155806 | | 3 1 | 1 5 | 21 | | 0.103890 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.470903 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.335435 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.623192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.082385 Printed all double excitations greater than 0.182243 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3158848024 8.5956627232 2 0.3205088917 8.7214905936 3 0.6723654827 18.2959954799 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.725761716240825 @@ 4 2 -112.721137626947126 @@ 4 3 -112.369281035880363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1055 % Double Excitation Contribution : 5.8945 % ||T1||/||T2|| : 3.9956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.677279 | | 3 2 | 1 1 | 11 | | -0.677279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.093318 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.093318 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.093318 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.093318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4201 % Double Excitation Contribution : 8.5799 % ||T1||/||T2|| : 3.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.667995 | | 3 2 | 1 1 | 11 | | 0.667995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.076738 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.115562 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.104734 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.104734 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.115562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1655 % Double Excitation Contribution : 98.8345 % ||T1||/||T2|| : 0.1086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.039103 | | 3 2 | 1 1 | 11 | | 0.039103 | | 4 1 | 1 4 | 7 | | 0.028171 | | 4 1 | 1 5 | 9 | | -0.087607 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.908343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.021591 Printed all double excitations greater than 0.198831 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2869722110 7.8089110921 2 0.3072420403 8.3604812032 3 0.6262935322 17.0423139318 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.754674307567626 @@ 4 2 -112.734404478336231 @@ 4 3 -112.415352986446223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6759 % Double Excitation Contribution (+/-): 0.1572 % / 1.1670 % ||T1||/||T2|| : 8.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.692266 | | 3 2 | 1 1 | 11 | | 0.692266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042376 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.032733 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.032733 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9565 % Double Excitation Contribution (+/-): 0.1707 % / 1.8728 % ||T1||/||T2|| : 6.9236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.691033 | | 3 2 | 1 1 | 11 | | 0.691033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.039972 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.053810 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.038181 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.038181 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.053810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4176 % Double Excitation Contribution (+/-): 7.1015 % / 91.4809 % ||T1||/||T2|| : 0.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.082711 | | 3 2 | 1 1 | 11 | | 0.082711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.248952 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.866485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9091 Printed all single excitations greater than 0.023813 Printed all double excitations greater than 0.198577 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0416465186039829 Iter. 1: Coupled cluster CC3 energy : -113.0589763053064445 Iter. 2: Coupled cluster CC3 energy : -113.0570182447423377 Iter. 3: Coupled cluster CC3 energy : -113.0576687348153797 Iter. 4: Coupled cluster CC3 energy : -113.0578484860969013 Iter. 5: Coupled cluster CC3 energy : -113.0578464452970735 Iter. 6: Coupled cluster CC3 energy : -113.0578557599803986 Iter. 7: Coupled cluster CC3 energy : -113.0578564092736258 Iter. 8: Coupled cluster CC3 energy : -113.0578565042634551 Iter. 9: Coupled cluster CC3 energy : -113.0578565035253860 CC3 energy converged to within 0.10D-07 is -113.057856503525 Final 2-norm of the CC vector function: 8.83269996D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7257434317 Total RSTAR energy: -113.0416465186 Total CC3 energy: -113.0578565035 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.606255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3218803609 8.7588101712 2 0.4770403777 12.9809290012 3 0.5938946054 16.1606942869 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.735976142584803 @@ 1 2 -112.580816125828420 @@ 1 3 -112.463961898155418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7538 % Double Excitation Contribution : 7.2462 % ||T1||/||T2|| : 3.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.673120 | | 3 3 | 1 1 | 61 | | 0.673120 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.127358 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.053983 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127358 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.053983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192618 Printed all double excitations greater than 0.053837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6747 % Double Excitation Contribution : 10.3253 % ||T1||/||T2|| : 2.9470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.320077 | | 2 2 | 1 1 | 56 | | 0.604385 | | 3 3 | 1 1 | 61 | | 0.604385 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.132892 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.142935 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.132892 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.096601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.189393 Printed all double excitations greater than 0.064266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9164 % Double Excitation Contribution : 13.0836 % ||T1||/||T2|| : 2.5774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.887945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.100785 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074453 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074113 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074453 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074113 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.138876 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.138876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.186458 Printed all double excitations greater than 0.072342 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= 0.593895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321917 8.759799 2 0.477008 12.980043 3 0.593979 16.162992 Converged root to diff. -0.000084 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.463877448307358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7650 % Double Excitation Contribution : 7.2350 % ||T1||/||T2|| : 3.5807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.673161 | | 3 3 | 1 1 | 61 | | 0.673161 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.127223 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.053915 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127223 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.053915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7100 % Double Excitation Contribution : 10.2900 % ||T1||/||T2|| : 2.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.319699 | | 2 2 | 1 1 | 56 | | 0.604634 | | 3 3 | 1 1 | 61 | | 0.604634 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.132630 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.142461 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.132630 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.096492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.189431 Printed all double excitations greater than 0.064156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9920 % Double Excitation Contribution : 13.0080 % ||T1||/||T2|| : 2.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.888347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.100801 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074409 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074077 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074409 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074077 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.137921 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.137921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.186539 Printed all double excitations greater than 0.072133 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= 0.477008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322260 8.769150 2 0.476775 12.973721 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= 0.476775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322261 8.769158 2 0.476775 12.973704 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.581081621482639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8710 % Double Excitation Contribution : 7.1290 % ||T1||/||T2|| : 3.6093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.673547 | | 3 3 | 1 1 | 61 | | 0.673547 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.125921 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.125921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192739 Printed all double excitations greater than 0.053400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0209 % Double Excitation Contribution : 9.9791 % ||T1||/||T2|| : 3.0035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.316679 | | 2 2 | 1 1 | 56 | | 0.606737 | | 3 3 | 1 1 | 61 | | 0.606737 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.130292 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.138434 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.130292 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.095237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.189759 Printed all double excitations greater than 0.063180 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322674 8.780397 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322673 8.780384 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.735183310591182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9909 % Double Excitation Contribution : 7.0091 % ||T1||/||T2|| : 3.6424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.673984 | | 3 3 | 1 1 | 61 | | 0.673984 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.124450 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.124450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052950 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.538957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588124823 7.0426458941 2 0.2916881752 7.9372390049 3 0.5289122616 14.3924347630 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.799044021227701 @@ 1 2 -112.766168328324909 @@ 1 3 -112.528944241954150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6922 % Double Excitation Contribution (+/-): 0.7418 % / 0.5660 % ||T1||/||T2|| : 8.6869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690424 | | 3 3 | 1 1 | 61 | | 0.690424 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.068781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2891 % Double Excitation Contribution (+/-): 0.1683 % / 1.5426 % ||T1||/||T2|| : 7.5794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691152 | | 3 3 | 1 1 | 61 | | -0.691152 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.091706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7466 % Double Excitation Contribution (+/-): 0.2645 % / 1.9888 % ||T1||/||T2|| : 6.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.969930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031984 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037287 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.039708 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037287 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.039708 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.036307 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.040093 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.036307 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.040093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030022 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= 0.528912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258806 7.042462 2 0.291694 7.937410 3 0.528974 14.394119 Converged root to diff. -0.000062 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.528882340012501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6940 % Double Excitation Contribution (+/-): 0.7402 % / 0.5657 % ||T1||/||T2|| : 8.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690428 | | 3 3 | 1 1 | 61 | | 0.690428 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.068693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2914 % Double Excitation Contribution (+/-): 0.1681 % / 1.5405 % ||T1||/||T2|| : 7.5847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691158 | | 3 3 | 1 1 | 61 | | -0.691158 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.091616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7477 % Double Excitation Contribution (+/-): 0.2643 % / 1.9880 % ||T1||/||T2|| : 6.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.969938 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031982 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037263 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.039702 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037263 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.039702 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.036302 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.040088 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.036302 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.040088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030015 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= 0.291694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258602 7.036912 2 0.291816 7.940710 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= 0.291816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258602 7.036919 2 0.291816 7.940715 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.766040588666641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7395 % Double Excitation Contribution (+/-): 0.6979 % / 0.5627 % ||T1||/||T2|| : 8.8505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690575 | | 3 3 | 1 1 | 61 | | 0.690575 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.066009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.1673 % / 1.4815 % ||T1||/||T2|| : 7.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691367 | | 3 3 | 1 1 | 61 | | -0.691367 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.088930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025681 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258585 7.036442 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.799272001305056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7447 % Double Excitation Contribution (+/-): 0.6930 % / 0.5622 % ||T1||/||T2|| : 8.8693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690593 | | 3 3 | 1 1 | 61 | | 0.690593 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022408 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.638165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2905391348 7.9059720238 2 0.4680913888 12.7374146257 3 0.6002459988 16.3335244938 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.767317368770492 @@ 2 2 -112.589765114738569 @@ 2 3 -112.457610504725224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1831 % Double Excitation Contribution : 6.8169 % ||T1||/||T2|| : 3.6972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.942551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.130994 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090984 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.069183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.193063 Printed all double excitations greater than 0.052218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6737 % Double Excitation Contribution : 34.3263 % ||T1||/||T2|| : 1.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.793962 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.421938 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.212946 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.243621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.162079 Printed all double excitations greater than 0.117177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9196 % Double Excitation Contribution : 77.0804 % ||T1||/||T2|| : 0.5453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.197721 | | 2 1 | 1 4 | 16 | | 0.391647 | | 2 1 | 1 5 | 21 | | 0.146857 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.320907 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.424255 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.609980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.095749 Printed all double excitations greater than 0.175591 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= 0.600246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290741 7.911454 2 0.468527 12.749279 3 0.601114 16.357134 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= 0.601114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290736 7.911338 2 0.468517 12.749000 3 0.601098 16.356720 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.456758085115524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2123 % Double Excitation Contribution : 6.7877 % ||T1||/||T2|| : 3.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.942604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.130536 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090529 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.069121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.193093 Printed all double excitations greater than 0.052107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9394 % Double Excitation Contribution : 34.0606 % ||T1||/||T2|| : 1.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.795476 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.420484 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.211733 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.242976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.162406 Printed all double excitations greater than 0.116723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9521 % Double Excitation Contribution : 77.0479 % ||T1||/||T2|| : 0.5458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.200978 | | 2 1 | 1 4 | 16 | | 0.390263 | | 2 1 | 1 5 | 21 | | 0.146758 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.323558 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.422441 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.609261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.095817 Printed all double excitations greater than 0.175554 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= 0.468517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291395 7.929257 2 0.469922 12.787225 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= 0.469922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291389 7.929091 2 0.469908 12.786847 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.587948518992093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3051 % Double Excitation Contribution : 6.6949 % ||T1||/||T2|| : 3.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.942770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.129084 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089101 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.068867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193189 Printed all double excitations greater than 0.051749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7969 % Double Excitation Contribution : 33.2031 % ||T1||/||T2|| : 1.4184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.800324 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.415702 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.207880 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.240595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.163459 Printed all double excitations greater than 0.115244 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292172 7.950391 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292169 7.950312 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.765687900382702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4129 % Double Excitation Contribution : 6.5871 % ||T1||/||T2|| : 3.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.942979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.127406 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087501 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.068541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193301 Printed all double excitations greater than 0.051331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.568271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111034987 5.7444184125 2 0.4210036180 11.4560912043 3 0.5059693997 13.7681277335 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.846753004778861 @@ 2 2 -112.636852885482966 @@ 2 3 -112.551887103835128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6136 % Double Excitation Contribution (+/-): 0.2362 % / 1.1502 % ||T1||/||T2|| : 8.4340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024659 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039911 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039990 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.042648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8075 % Double Excitation Contribution (+/-): 0.7930 % / 4.3995 % ||T1||/||T2|| : 4.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.952873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.069566 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.055077 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.061677 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.118616 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.101684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7323 % Double Excitation Contribution (+/-): 13.6879 % / 71.5798 % ||T1||/||T2|| : 0.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.107629 | | 2 1 | 1 4 | 16 | | 0.312465 | | 2 1 | 1 5 | 21 | | 0.139746 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.483573 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.348556 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.634370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.076765 Printed all double excitations greater than 0.184681 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= 0.505969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211467 5.754311 2 0.421240 11.462511 3 0.507346 13.805575 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= 0.507346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211461 5.754141 2 0.421247 11.462718 3 0.507317 13.804801 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.550539370515196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6217 % Double Excitation Contribution (+/-): 0.2346 % / 1.1436 % ||T1||/||T2|| : 8.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024486 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039727 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039839 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.042413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9307 % Double Excitation Contribution (+/-): 0.7675 % / 4.3018 % ||T1||/||T2|| : 4.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.953696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.068521 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.054028 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.060415 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.117113 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.100382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4799 % Double Excitation Contribution (+/-): 13.7321 % / 71.7880 % ||T1||/||T2|| : 0.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.109522 | | 2 1 | 1 4 | 16 | | 0.307926 | | 2 1 | 1 5 | 21 | | 0.139244 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.483586 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.349088 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.635501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.076105 Printed all double excitations greater than 0.184954 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= 0.421247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211928 5.766850 2 0.421547 11.470869 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= 0.421547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211927 5.766817 2 0.421548 11.470916 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.636308095953737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6322 % Double Excitation Contribution (+/-): 0.2329 % / 1.1349 % ||T1||/||T2|| : 8.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024278 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039491 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039622 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.042101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0835 % Double Excitation Contribution (+/-): 0.7375 % / 4.1790 % ||T1||/||T2|| : 4.3977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.954715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.067240 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.052745 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.058913 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.115209 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.098636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044346 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212927 5.794041 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212924 5.793952 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.844932695159500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6556 % Double Excitation Contribution (+/-): 0.2292 % / 1.1152 % ||T1||/||T2|| : 8.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.023817 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038946 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039112 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.041421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023190 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.638165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2905391348 7.9059720238 2 0.4680913888 12.7374146257 3 0.6002459988 16.3335244938 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.767317368770492 @@ 3 2 -112.589765114738569 @@ 3 3 -112.457610504725224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1831 % Double Excitation Contribution : 6.8169 % ||T1||/||T2|| : 3.6972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.942551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090984 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.130994 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.069183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.193063 Printed all double excitations greater than 0.052218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6737 % Double Excitation Contribution : 34.3263 % ||T1||/||T2|| : 1.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.793962 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.212946 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.421938 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.243621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.162079 Printed all double excitations greater than 0.117177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9196 % Double Excitation Contribution : 77.0804 % ||T1||/||T2|| : 0.5453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.197721 | | 3 1 | 1 4 | 16 | | 0.391647 | | 3 1 | 1 5 | 21 | | 0.146857 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.320907 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.609980 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.424255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.095749 Printed all double excitations greater than 0.175591 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= 0.600246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290741 7.911454 2 0.468527 12.749279 3 0.601114 16.357134 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= 0.601114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290736 7.911338 2 0.468517 12.749000 3 0.601098 16.356720 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.456758085115524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2123 % Double Excitation Contribution : 6.7877 % ||T1||/||T2|| : 3.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.942604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090529 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.130536 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.069121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.193093 Printed all double excitations greater than 0.052107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9394 % Double Excitation Contribution : 34.0606 % ||T1||/||T2|| : 1.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.795476 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.211733 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.420484 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.242976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.162406 Printed all double excitations greater than 0.116723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9521 % Double Excitation Contribution : 77.0479 % ||T1||/||T2|| : 0.5458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.200978 | | 3 1 | 1 4 | 16 | | 0.390263 | | 3 1 | 1 5 | 21 | | 0.146758 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.323558 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.609261 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.422441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.095817 Printed all double excitations greater than 0.175554 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= 0.468517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291395 7.929257 2 0.469922 12.787225 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= 0.469922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291389 7.929091 2 0.469908 12.786847 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.587948518992093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3051 % Double Excitation Contribution : 6.6949 % ||T1||/||T2|| : 3.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.942770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089101 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.129084 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.068867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193189 Printed all double excitations greater than 0.051749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7969 % Double Excitation Contribution : 33.2031 % ||T1||/||T2|| : 1.4184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.800324 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.207880 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.415702 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.240595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.163459 Printed all double excitations greater than 0.115244 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292172 7.950391 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292169 7.950312 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.765687900382702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4129 % Double Excitation Contribution : 6.5871 % ||T1||/||T2|| : 3.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.942979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087501 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.127406 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.068541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193301 Printed all double excitations greater than 0.051331 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.568271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111034987 5.7444184125 2 0.4210036180 11.4560912043 3 0.5059693997 13.7681277335 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.846753004778847 @@ 3 2 -112.636852885482966 @@ 3 3 -112.551887103835128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6136 % Double Excitation Contribution (+/-): 0.2362 % / 1.1502 % ||T1||/||T2|| : 8.4340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039911 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039990 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.042648 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8075 % Double Excitation Contribution (+/-): 0.7930 % / 4.3995 % ||T1||/||T2|| : 4.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.952873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.055077 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.069566 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.118616 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.061677 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.101684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7323 % Double Excitation Contribution (+/-): 13.6879 % / 71.5798 % ||T1||/||T2|| : 0.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.107629 | | 3 1 | 1 4 | 16 | | 0.312465 | | 3 1 | 1 5 | 21 | | 0.139746 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.483573 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.348556 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.634370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.076765 Printed all double excitations greater than 0.184681 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= 0.505969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211467 5.754311 2 0.421240 11.462511 3 0.507346 13.805575 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= 0.507346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211461 5.754141 2 0.421247 11.462718 3 0.507317 13.804801 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.550539370515196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6217 % Double Excitation Contribution (+/-): 0.2346 % / 1.1436 % ||T1||/||T2|| : 8.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039727 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039839 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.042413 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9307 % Double Excitation Contribution (+/-): 0.7675 % / 4.3018 % ||T1||/||T2|| : 4.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.953696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.054028 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.068521 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.117113 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.060415 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.100382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4799 % Double Excitation Contribution (+/-): 13.7321 % / 71.7880 % ||T1||/||T2|| : 0.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.109522 | | 3 1 | 1 4 | 16 | | 0.307926 | | 3 1 | 1 5 | 21 | | 0.139244 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.483586 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.349088 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.635501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.076105 Printed all double excitations greater than 0.184954 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= 0.421247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211928 5.766850 2 0.421547 11.470869 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= 0.421547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211927 5.766817 2 0.421548 11.470916 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.636308095953737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6322 % Double Excitation Contribution (+/-): 0.2329 % / 1.1349 % ||T1||/||T2|| : 8.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039491 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039622 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.042101 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0835 % Double Excitation Contribution (+/-): 0.7375 % / 4.1790 % ||T1||/||T2|| : 4.3977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.954715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.052745 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.067240 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.115209 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.058913 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.098636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044346 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212927 5.794041 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212924 5.793952 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.844932695159500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6556 % Double Excitation Contribution (+/-): 0.2292 % / 1.1152 % ||T1||/||T2|| : 8.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038946 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039112 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.041421 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.023817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023190 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.672365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177915851 8.6475489196 2 0.3216712832 8.7531208755 3 0.5902172427 16.0606281584 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.740064918469542 @@ 4 2 -112.736185220360099 @@ 4 3 -112.467639260825877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1722 % Double Excitation Contribution : 7.8278 % ||T1||/||T2|| : 3.4315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.670484 | | 3 2 | 1 1 | 11 | | -0.670484 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.112499 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.112499 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112499 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.112499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192013 Printed all double excitations greater than 0.055957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2005 % Double Excitation Contribution : 10.7995 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.660100 | | 3 2 | 1 1 | 11 | | 0.660100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.093861 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.132087 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.119408 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.119408 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.132087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1411 % Double Excitation Contribution : 98.8589 % ||T1||/||T2|| : 0.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.052045 | | 3 2 | 1 1 | 11 | | 0.052045 | | 4 1 | 1 4 | 7 | | 0.028382 | | 4 1 | 1 5 | 9 | | -0.070816 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.222357 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.222357 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.896294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.021365 Printed all double excitations greater than 0.198856 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= 0.590217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317956 8.652020 2 0.321930 8.760152 3 0.592836 16.131895 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= 0.592836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317949 8.651843 2 0.321921 8.759911 3 0.592755 16.129696 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.465101052684460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2856 % Double Excitation Contribution : 7.7144 % ||T1||/||T2|| : 3.4587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.670899 | | 3 2 | 1 1 | 11 | | -0.670899 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.111403 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.111403 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111403 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.111403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192131 Printed all double excitations greater than 0.055549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3314 % Double Excitation Contribution : 10.6686 % ||T1||/||T2|| : 2.8937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.660585 | | 3 2 | 1 1 | 11 | | 0.660585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.093026 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.131086 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118509 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118509 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.131086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.189031 Printed all double excitations greater than 0.065326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1318 % Double Excitation Contribution : 98.8682 % ||T1||/||T2|| : 0.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.051317 | | 3 2 | 1 1 | 11 | | 0.051317 | | 4 1 | 1 4 | 7 | | 0.028443 | | 4 1 | 1 5 | 9 | | -0.071234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.221282 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.221282 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.896532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.021277 Printed all double excitations greater than 0.198865 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= 0.321921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318458 8.665685 2 0.322673 8.780386 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= 0.322673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318457 8.665643 2 0.322671 8.780331 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.735185275631991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5869 % Double Excitation Contribution : 7.4131 % ||T1||/||T2|| : 3.5341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.672000 | | 3 2 | 1 1 | 11 | | -0.672000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.108456 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.108456 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108456 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6847 % Double Excitation Contribution : 10.3153 % ||T1||/||T2|| : 2.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.661894 | | 3 2 | 1 1 | 11 | | 0.661894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.090684 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.128345 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.116108 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.116108 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.189404 Printed all double excitations greater than 0.064235 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318465 8.665877 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.739391378300382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5869 % Double Excitation Contribution : 7.4131 % ||T1||/||T2|| : 3.5341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.672000 | | 3 2 | 1 1 | 11 | | -0.672000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.108456 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.108456 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108456 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054454 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.626294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2916559120 7.9363610788 2 0.3091079247 8.4112545008 3 0.5406771160 14.7125727367 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.766200591514661 @@ 4 2 -112.748748578844484 @@ 4 3 -112.517179387537411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2620 % Double Excitation Contribution (+/-): 0.1686 % / 1.5694 % ||T1||/||T2|| : 7.5190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691057 | | 3 2 | 1 1 | 11 | | 0.691057 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052400 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040509 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040509 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3528 % Double Excitation Contribution (+/-): 0.1917 % / 2.4555 % ||T1||/||T2|| : 6.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.689156 | | 3 2 | 1 1 | 11 | | 0.689156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.050531 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.063479 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044662 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.044662 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.063479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3992 % Double Excitation Contribution (+/-): 8.0918 % / 89.5090 % ||T1||/||T2|| : 0.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.107562 | | 3 2 | 1 1 | 11 | | 0.107562 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.216242 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.268265 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.216242 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.841707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.030979 Printed all double excitations greater than 0.197586 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= 0.540677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291687 7.937213 2 0.309311 8.416781 3 0.543519 14.789896 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= 0.543519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291693 7.937375 2 0.309314 8.416874 3 0.543428 14.787418 Converged root to diff. 0.000091 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.514428891196175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2886 % Double Excitation Contribution (+/-): 0.1682 % / 1.5432 % ||T1||/||T2|| : 7.5784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691149 | | 3 2 | 1 1 | 11 | | 0.691149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.051789 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039942 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039942 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.051789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3908 % Double Excitation Contribution (+/-): 0.1909 % / 2.4183 % ||T1||/||T2|| : 6.1095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.689290 | | 3 2 | 1 1 | 11 | | 0.689290 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.049987 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062863 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044145 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.044145 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.062863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3361 % Double Excitation Contribution (+/-): 8.0706 % / 89.5933 % ||T1||/||T2|| : 0.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.106150 | | 3 2 | 1 1 | 11 | | 0.106150 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.214970 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.267865 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.214970 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.842546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.030569 Printed all double excitations greater than 0.197650 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= 0.309314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291805 7.940427 2 0.309818 8.430584 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= 0.309818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291806 7.940448 2 0.309819 8.430597 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.748037738039102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3474 % Double Excitation Contribution (+/-): 0.1673 % / 1.4853 % ||T1||/||T2|| : 7.7143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691354 | | 3 2 | 1 1 | 11 | | 0.691354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050401 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.038701 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.038701 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4761 % Double Excitation Contribution (+/-): 0.1892 % / 2.3347 % ||T1||/||T2|| : 6.2146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.689592 | | 3 2 | 1 1 | 11 | | 0.689592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.048728 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061441 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.043020 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.043020 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.061441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031773 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291821 7.940863 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.766035131002482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.1672 % / 1.4824 % ||T1||/||T2|| : 7.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691364 | | 3 2 | 1 1 | 11 | | 0.691364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050339 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.038643 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.038643 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025687 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7257434317 Total MP2 energy: -113.0386681431 Total CC2 energy: -113.0503204275 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3435774 | 9.34922 | 75406.530 | 96.49 | | ^1A1 | 2 | 0.4657750 | 12.67438 | 102225.793 | 93.81 | | ^1A1 | 3 | 0.6034280 | 16.42011 | 132437.143 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2691333 | 7.32349 | 59067.921 | 99.06 | | ^3A1 | 2 | 0.3023288 | 8.22679 | 66353.507 | 98.91 | | ^3A1 | 3 | 0.5396929 | 14.68579 | 118448.906 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2974047 | 8.09279 | 65272.792 | 95.93 | | ^1B1 | 2 | 0.5003106 | 13.61414 | 109805.480 | 92.08 | | ^1B1 | 3 | 0.6518372 | 17.73739 | 143061.717 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2188592 | 5.95546 | 48034.032 | 99.22 | | ^3B1 | 2 | 0.4264066 | 11.60311 | 93585.435 | 97.96 | | ^3B1 | 3 | 0.6181074 | 16.81956 | 135658.884 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2974047 | 8.09279 | 65272.792 | 95.93 | | ^1B2 | 2 | 0.5003106 | 13.61414 | 109805.480 | 92.08 | | ^1B2 | 3 | 0.6518372 | 17.73739 | 143061.717 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2188592 | 5.95546 | 48034.032 | 99.22 | | ^3B2 | 2 | 0.4264066 | 11.60311 | 93585.435 | 97.96 | | ^3B2 | 3 | 0.6181074 | 16.81956 | 135658.884 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3312680 | 9.01426 | 72704.925 | 95.90 | | ^1A2 | 2 | 0.3435771 | 9.34921 | 75406.454 | 95.06 | | ^1A2 | 3 | 0.8651434 | 23.54175 | 189877.017 | 92.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3023254 | 8.22669 | 66352.759 | 98.91 | | ^3A2 | 2 | 0.3281686 | 8.92992 | 72024.674 | 98.63 | | ^3A2 | 3 | 0.8629420 | 23.48185 | 189393.885 | 97.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7067429937 2 ^1A1 -112.5845454370 3 ^1A1 -112.4468923995 1 ^3A1 -112.7811871758 2 ^3A1 -112.7479916004 3 ^3A1 -112.5106274984 1 ^1B1 -112.7529157007 2 ^1B1 -112.5500098449 3 ^1B1 -112.3984832754 1 ^3B1 -112.8314612728 2 ^3B1 -112.6239138063 3 ^3B1 -112.4322130642 1 ^1B2 -112.7529157007 2 ^1B2 -112.5500098449 3 ^1B2 -112.3984832754 1 ^3B2 -112.8314612728 2 ^3B2 -112.6239138063 3 ^3B2 -112.4322130642 1 ^1A2 -112.7190524113 2 ^1A2 -112.7067433409 3 ^1A2 -112.1851770724 1 ^3A2 -112.7479950098 2 ^3A2 -112.7221518639 3 ^3A2 -112.1873783862 Total SCF energy: -112.7257434317 Total RSTAR energy: -113.0503204275 Total CCSD energy: -113.0416465186 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3205088 | 8.72149 | 70343.543 | 94.12 | | ^1A1 | 2 | 0.4826033 | 13.13230 | 105919.173 | 93.11 | | ^1A1 | 3 | 0.6062545 | 16.49702 | 133057.483 | 92.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2520802 | 6.85945 | 55325.204 | 98.97 | | ^3A1 | 2 | 0.2869777 | 7.80906 | 62984.330 | 98.68 | | ^3A1 | 3 | 0.5389572 | 14.66577 | 118287.437 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2950834 | 8.02963 | 64763.311 | 94.69 | | ^1B1 | 2 | 0.4868736 | 13.24850 | 106856.402 | 80.00 | | ^1B1 | 3 | 0.6381649 | 17.36535 | 140061.009 | 87.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2155954 | 5.86665 | 47317.723 | 98.94 | | ^3B1 | 2 | 0.4250158 | 11.56527 | 93280.183 | 97.45 | | ^3B1 | 3 | 0.5682709 | 15.46344 | 124721.039 | 16.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2950834 | 8.02963 | 64763.311 | 94.69 | | ^1B2 | 2 | 0.4868736 | 13.24850 | 106856.402 | 80.00 | | ^1B2 | 3 | 0.6381649 | 17.36535 | 140061.009 | 87.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2155954 | 5.86665 | 47317.723 | 98.94 | | ^3B2 | 2 | 0.4250158 | 11.56527 | 93280.183 | 97.45 | | ^3B2 | 3 | 0.5682709 | 15.46344 | 124721.039 | 16.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3158848 | 8.59566 | 69328.700 | 94.11 | | ^1A2 | 2 | 0.3205089 | 8.72149 | 70343.570 | 91.42 | | ^1A2 | 3 | 0.6723655 | 18.29600 | 147567.165 | 1.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2869722 | 7.80891 | 62983.120 | 98.68 | | ^3A2 | 2 | 0.3072420 | 8.36048 | 67431.833 | 97.96 | | ^3A2 | 3 | 0.6262935 | 17.04231 | 137455.541 | 1.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7211377514 2 ^1A1 -112.5590432540 3 ^1A1 -112.4353920143 1 ^3A1 -112.7895663374 2 ^3A1 -112.7546687921 3 ^3A1 -112.5026892941 1 ^1B1 -112.7465631596 2 ^1B1 -112.5547729227 3 ^1B1 -112.4034815987 1 ^3B1 -112.8260511086 2 ^3B1 -112.6166307304 3 ^3B1 -112.4733756484 1 ^1B2 -112.7465631596 2 ^1B2 -112.5547729227 3 ^1B2 -112.4034815987 1 ^3B2 -112.8260511086 2 ^3B2 -112.6166307304 3 ^3B2 -112.4733756484 1 ^1A2 -112.7257617162 2 ^1A2 -112.7211376269 3 ^1A2 -112.3692810359 1 ^3A2 -112.7546743076 2 ^3A2 -112.7344044783 3 ^3A2 -112.4153529864 Total SCF energy: -112.7257434317 Total RSTAR energy: -113.0416465186 Total CC3 energy: -113.0578565035 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3226732 | 8.78038 | 70818.579 | 92.99 | | ^1A1 | 2 | 0.4767749 | 12.97370 | 104639.991 | 90.02 | | ^1A1 | 3 | 0.5939791 | 16.16299 | 130363.333 | 86.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2585845 | 7.03644 | 56752.738 | 98.74 | | ^3A1 | 2 | 0.2918159 | 7.94071 | 64046.190 | 98.35 | | ^3A1 | 3 | 0.5289742 | 14.39412 | 116096.408 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2921686 | 7.95031 | 64123.596 | 93.41 | | ^1B1 | 2 | 0.4699080 | 12.78685 | 103132.881 | 66.80 | | ^1B1 | 3 | 0.6010984 | 16.35672 | 131925.853 | 22.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2129238 | 5.79395 | 46731.374 | 98.66 | | ^3B1 | 2 | 0.4215484 | 11.47092 | 92519.181 | 95.08 | | ^3B1 | 3 | 0.5073171 | 13.80480 | 111343.240 | 14.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2921686 | 7.95031 | 64123.596 | 93.41 | | ^1B2 | 2 | 0.4699080 | 12.78685 | 103132.881 | 66.80 | | ^1B2 | 3 | 0.6010984 | 16.35672 | 131925.853 | 22.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2129238 | 5.79395 | 46731.374 | 98.66 | | ^3B2 | 2 | 0.4215484 | 11.47092 | 92519.181 | 95.08 | | ^3B2 | 3 | 0.5073171 | 13.80480 | 111343.240 | 14.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3184651 | 8.66588 | 69895.015 | 92.59 | | ^1A2 | 2 | 0.3226712 | 8.78033 | 70818.148 | 89.68 | | ^1A2 | 3 | 0.5927555 | 16.12970 | 130094.783 | 1.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2918214 | 7.94086 | 64047.388 | 98.35 | | ^3A2 | 2 | 0.3098188 | 8.43060 | 67997.359 | 97.48 | | ^3A2 | 3 | 0.5434276 | 14.78742 | 119268.574 | 2.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7351833106 2 ^1A1 -112.5810816215 3 ^1A1 -112.4638774483 1 ^3A1 -112.7992720013 2 ^3A1 -112.7660405887 3 ^3A1 -112.5288823400 1 ^1B1 -112.7656879004 2 ^1B1 -112.5879485190 3 ^1B1 -112.4567580851 1 ^3B1 -112.8449326952 2 ^3B1 -112.6363080960 3 ^3B1 -112.5505393705 1 ^1B2 -112.7656879004 2 ^1B2 -112.5879485190 3 ^1B2 -112.4567580851 1 ^3B2 -112.8449326952 2 ^3B2 -112.6363080960 3 ^3B2 -112.5505393705 1 ^1A2 -112.7393913783 2 ^1A2 -112.7351852756 3 ^1A2 -112.4651010527 1 ^3A2 -112.7660351310 2 ^3A2 -112.7480377380 3 ^3A2 -112.5144288912 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1619.448 215.399 Date and time (Linux) : Wed Oct 9 14:40:34 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 0 seconds Total wall time used in DALTON: 3 minutes 35 seconds Date and time (Linux) : Wed Oct 9 14:40:34 2019 Host name : nazare070.cluster