************************************************************************ *************** 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 15:37:57 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.80714165 Isotope 1 5 : 0.00000000 0.00000000 -1.39285835 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3928583483 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.446954 0.000000 1.000000 0.000000 IC 9.446954 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53496.50 MHz ( 1.784451 cm-1) @ Nuclear repulsion energy : 20.454545454545 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F 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 0.29998312 0.76248100 2.54336284 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 -26.385446 -7.710694 -1.752730 -0.796291 -0.383444 -0.156495 Huckel EWMO eigenvalues for symmetry : 2 -0.779080 -0.260820 Huckel EWMO eigenvalues for symmetry : 3 -0.779080 -0.260820 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:37:57 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.899414375 1.75D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998919 @ MULPOP B 0.21; F -0.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.081965625 3.94D-01 -1.83D-01 5 1 1 0 Virial theorem: -V/T = 1.995679 @ MULPOP B -0.00; F 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.094133934 1.05D-01 -1.22D-02 5 1 1 0 Virial theorem: -V/T = 1.998536 @ MULPOP B -0.04; F 0.04; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.095157357 4.86D-02 -1.02D-03 5 1 1 0 Virial theorem: -V/T = 1.997206 @ MULPOP B -0.03; F 0.03; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.095276353 9.32D-03 -1.19D-04 5 1 1 0 Virial theorem: -V/T = 1.997795 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 6 -124.095284712 1.59D-03 -8.36D-06 5 1 1 0 Virial theorem: -V/T = 1.997711 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 7 -124.095284877 1.41D-04 -1.65D-07 5 1 1 0 Virial theorem: -V/T = 1.997723 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 8 -124.095284880 2.67D-05 -3.27D-09 5 1 1 0 Virial theorem: -V/T = 1.997722 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 9 -124.095284880 2.77D-06 -1.01D-10 5 1 1 0 Virial theorem: -V/T = 1.997723 @ MULPOP B -0.04; F 0.04; ----------------------------------------------------------------------------- @ 10 -124.095284880 4.10D-07 -1.28D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.095284880154 4.10D-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 -26.40556058 -7.69715048 -1.76010788 -0.89827589 -0.39001484 0.24367350 0.45805198 0.79253511 0.88359968 1.24605453 1.69286791 1.76567213 2.31653875 3.89266075 4.63238204 8.01969389 2 B1 -0.78257057 0.12254631 0.48386789 1.07392096 1.50111255 4.12264846 3 B2 -0.78257057 0.12254631 0.48386789 1.07392096 1.50111255 4.12264846 4 A2 0.88359968 3.89266075 E(LUMO) : 0.12254631 au (symmetry 2) - E(HOMO) : -0.39001484 au (symmetry 1) ------------------------------------------ gap : 0.51256115 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.095284880154 @ Nuclear repulsion: 20.454545454545 @ Electronic energy: -144.549830334699 @ Final gradient norm: 0.000000409796 Date and time (Linux) : Wed Oct 9 15:37:57 2019 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0003 1.0026 -0.0220 -0.0020 -0.0218 -0.0976 0.5379 2 B :s 0.0009 0.0151 0.2606 -0.4941 0.6887 -0.2711 2.3690 3 B :s -0.0002 -0.0049 -0.1277 0.2661 0.2328 1.0467 -3.2735 4 B :pz 0.0005 0.0134 0.2466 -0.4002 -0.5599 0.1473 -0.7748 5 B :pz 0.0001 -0.0066 -0.1191 0.2269 0.1320 1.1226 0.8227 6 B :dxx 0.0000 -0.0020 -0.0151 0.0178 0.0113 -0.0309 0.1872 7 B :dyy 0.0000 -0.0020 -0.0151 0.0178 0.0113 -0.0309 0.1872 8 B :dzz 0.0000 0.0013 0.0318 -0.0447 -0.0351 0.0055 0.1785 9 F :s 1.0007 0.0003 0.0009 -0.0049 -0.0044 0.0342 -0.0147 10 F :s 0.0046 0.0049 0.9430 0.2420 -0.1170 -0.1913 -0.0130 11 F :s -0.0025 -0.0124 -0.1451 0.2324 0.0227 -0.8044 0.1327 12 F :pz -0.0013 -0.0039 -0.1503 0.8962 0.1860 0.0268 0.1081 13 F :pz 0.0013 0.0063 0.0697 -0.1268 -0.0316 0.0516 -0.0711 14 F :dxx -0.0007 0.0002 0.0003 0.0013 0.0016 0.0176 -0.0061 15 F :dyy -0.0007 0.0002 0.0003 0.0013 0.0016 0.0176 -0.0061 16 F :dzz -0.0006 0.0009 0.0132 -0.0191 -0.0050 0.0091 -0.0067 Orbital 8 9 10 11 12 13 14 1 B :s 0.1109 -0.0000 -0.8368 -0.1839 -0.1086 -0.6755 -0.0000 2 B :s 0.6395 -0.0000 -3.8673 0.8092 0.6263 -1.7996 -0.0000 3 B :s -1.0347 0.0000 2.0944 1.0637 0.6313 1.1018 0.0000 4 B :pz 0.7939 -0.0000 -2.0800 -1.4184 0.5398 -1.9833 -0.0000 5 B :pz -0.9859 0.0000 1.1951 0.6427 0.0881 0.4184 0.0000 6 B :dxx 0.2902 0.4984 0.3356 -0.4816 -0.4992 -0.1542 0.0622 7 B :dyy 0.2902 -0.4984 0.3356 -0.4816 -0.4992 -0.1542 -0.0622 8 B :dzz -0.4440 0.0000 -0.1927 -1.2006 0.2238 -0.6129 0.0000 9 F :s -0.0529 -0.0000 0.0502 0.1856 0.0519 -0.7239 -0.0000 10 F :s -0.2976 -0.0000 0.5387 0.8761 0.1396 -2.7780 -0.0000 11 F :s 0.8883 0.0000 0.8032 0.2561 -1.0813 5.5742 -0.0000 12 F :pz 0.5655 0.0000 0.2499 -0.3262 1.2812 0.0058 0.0000 13 F :pz -0.3478 -0.0000 -1.7242 -0.3342 -1.3618 -1.2953 -0.0000 14 F :dxx -0.0172 0.0144 0.0358 0.0371 0.0121 -0.0907 -0.5021 15 F :dyy -0.0172 -0.0144 0.0358 0.0371 0.0121 -0.0907 0.5021 16 F :dzz 0.0010 0.0000 -0.0283 0.0605 0.0222 -0.2483 0.0000 Orbital 15 1 B :s -0.7087 2 B :s -2.8115 3 B :s 1.5079 4 B :pz -1.9413 5 B :pz 0.8932 6 B :dxx 0.1390 7 B :dyy 0.1390 8 B :dzz -0.2441 9 F :s -0.3230 10 F :s -1.2291 11 F :s 2.7619 12 F :pz 0.0127 13 F :pz -1.1536 14 F :dxx -0.3156 15 F :dyy -0.3156 16 F :dzz 0.6190 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2396 -0.5670 1.7273 0.2070 -0.3187 0.4084 2 B :px 0.0793 -0.5501 -1.7318 0.0733 -0.1977 -0.1529 3 B :dxz -0.0533 -0.0090 -0.0175 1.2109 -0.4227 0.3932 4 F :px -0.9271 0.3271 -0.1364 -0.3785 -1.3010 0.1169 5 F :px 0.0181 0.1498 0.0009 -0.3568 2.0363 -0.4421 6 F :dxz 0.0217 0.0060 -0.0280 -0.0287 0.0499 1.0401 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2396 -0.5670 1.7273 0.2070 -0.3187 0.4084 2 B :py 0.0793 -0.5501 -1.7318 0.0733 -0.1977 -0.1529 3 B :dyz -0.0533 -0.0090 -0.0175 1.2109 -0.4227 0.3932 4 F :py -0.9271 0.3271 -0.1364 -0.3785 -1.3010 0.1169 5 F :py 0.0181 0.1498 0.0009 -0.3568 2.0363 -0.4421 6 F :dyz 0.0217 0.0060 -0.0280 -0.0287 0.0499 1.0401 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9969 -0.1244 2 F :dxy -0.0287 1.0042 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 15:37:57 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4056 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6972 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.3449401727089452 Iter. 1: Coupled cluster CC2 energy : -124.3446666256488271 Iter. 2: Coupled cluster CC2 energy : -124.3479128277335661 Iter. 3: Coupled cluster CC2 energy : -124.3489338193857918 Iter. 4: Coupled cluster CC2 energy : -124.3489217127406903 Iter. 5: Coupled cluster CC2 energy : -124.3489165827162850 Iter. 6: Coupled cluster CC2 energy : -124.3489178752223268 Iter. 7: Coupled cluster CC2 energy : -124.3489179972234382 Iter. 8: Coupled cluster CC2 energy : -124.3489178948639591 Iter. 9: Coupled cluster CC2 energy : -124.3489178913023494 CC2 energy converged to within 0.10D-07 is -124.348917891302 Final 2-norm of the CC vector function: 4.88748657D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0952848802 Total MP2 energy: -124.3449401727 Total CC2 energy: -124.3489178913 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3905703325 10.6279593784 2 0.5028060047 13.6820473774 3 0.5600659423 15.2401695395 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.958347558812477 @@ 1 2 -123.846111886586257 @@ 1 3 -123.788851948978191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6099 % Double Excitation Contribution : 2.3901 % ||T1||/||T2|| : 6.3906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.041750 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.094327 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.034367 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.031285 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.034368 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.031285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7316 % Double Excitation Contribution : 4.2684 % ||T1||/||T2|| : 4.7358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.672709 | | 3 3 | 1 1 | 39 | | 0.672713 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.076426 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.042751 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.076427 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.042751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3461 % Double Excitation Contribution : 5.6539 % ||T1||/||T2|| : 4.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | -0.401083 | | 2 2 | 1 1 | 34 | | 0.602715 | | 3 3 | 1 1 | 39 | | 0.602705 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.073714 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.122170 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194264 Printed all double excitations greater than 0.047556 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3477410484 9.4625152732 2 0.4680944011 12.7374965958 3 0.4864456983 13.2368607938 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.001176842917062 @@ 1 2 -123.880823490166620 @@ 1 3 -123.862472193000343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5138 % Double Excitation Contribution (+/-): 0.1233 % / 0.3629 % ||T1||/||T2|| : 14.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.031310 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.018863 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.014122 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.014262 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.014123 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.014262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6511 % Double Excitation Contribution (+/-): 0.6751 % / 0.6739 % ||T1||/||T2|| : 8.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.663631 | | 3 3 | 1 1 | 39 | | 0.663769 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.053596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4777 % Double Excitation Contribution (+/-): 0.3998 % / 1.1225 % ||T1||/||T2|| : 8.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678498 | | 3 3 | 1 1 | 39 | | 0.678734 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.062494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024677 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588827680 7.0445584648 2 0.5336757394 14.5220555887 3 0.6060887225 16.4925130941 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.090035123324398 @@ 2 2 -123.815242151888938 @@ 2 3 -123.742829168772531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6104 % Double Excitation Contribution : 2.3896 % ||T1||/||T2|| : 6.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051549 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.045954 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.055120 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045254 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046306 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.045254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2980 % Double Excitation Contribution : 2.7020 % ||T1||/||T2|| : 6.0008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.963466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.129362 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.034438 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.039481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5251 % Double Excitation Contribution : 5.4749 % ||T1||/||T2|| : 4.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.933886 | | 2 1 | 2 2 | 7 | | -0.197323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.067032 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091037 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.103056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046797 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1417309830 3.8566962326 2 0.5061991949 13.7743807782 3 0.5807494264 15.8029957710 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.207186908311854 @@ 2 2 -123.842718696437828 @@ 2 3 -123.768168464918844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7380 % Double Excitation Contribution (+/-): 0.0545 % / 0.2075 % ||T1||/||T2|| : 19.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.955808 | | 2 1 | 2 3 | 12 | | -0.283315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7067 % Double Excitation Contribution (+/-): 0.0546 % / 0.2387 % ||T1||/||T2|| : 18.4377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.277518 | | 2 1 | 2 3 | 12 | | 0.956324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.012757 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.011366 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017676 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014693 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.019978 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.012627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199706 Printed all double excitations greater than 0.010831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1710 % Double Excitation Contribution (+/-): 0.5862 % / 1.2429 % ||T1||/||T2|| : 7.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.951458 | | 2 1 | 2 2 | 7 | | -0.254034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.029859 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.040243 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045461 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.043260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027048 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588827680 7.0445584648 2 0.5336757394 14.5220555887 3 0.6060887225 16.4925130941 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.090035123324398 @@ 3 2 -123.815242151888953 @@ 3 3 -123.742829168772531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6104 % Double Excitation Contribution : 2.3896 % ||T1||/||T2|| : 6.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051549 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.045954 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.055120 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045254 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046306 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.045254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2980 % Double Excitation Contribution : 2.7020 % ||T1||/||T2|| : 6.0008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.963466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.129362 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.034438 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.039481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5251 % Double Excitation Contribution : 5.4749 % ||T1||/||T2|| : 4.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.933886 | | 3 1 | 2 2 | 7 | | -0.197323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.067032 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.103056 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046797 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1417309830 3.8566962326 2 0.5061991949 13.7743807782 3 0.5807494264 15.8029957710 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.207186908311854 @@ 3 2 -123.842718696437842 @@ 3 3 -123.768168464918844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7380 % Double Excitation Contribution (+/-): 0.0545 % / 0.2075 % ||T1||/||T2|| : 19.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.955808 | | 3 1 | 2 3 | 12 | | -0.283315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7067 % Double Excitation Contribution (+/-): 0.0546 % / 0.2387 % ||T1||/||T2|| : 18.4377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.277518 | | 3 1 | 2 3 | 12 | | 0.956324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.012757 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.011366 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017676 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014693 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.019978 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.012627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199706 Printed all double excitations greater than 0.010831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1710 % Double Excitation Contribution (+/-): 0.5862 % / 1.2429 % ||T1||/||T2|| : 7.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.951458 | | 3 1 | 2 2 | 7 | | -0.254034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.029859 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.043260 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.045461 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.040243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027048 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5018058781 13.6548325482 2 0.5028067165 13.6820667471 3 0.8435900431 22.9552527792 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.847112013186830 @@ 4 2 -123.846111174761674 @@ 4 3 -123.505327848176790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0877 % Double Excitation Contribution : 4.9123 % ||T1||/||T2|| : 4.3997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.669704 | | 3 2 | 1 1 | 7 | | -0.669700 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.069281 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.069281 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.069282 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.069282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.195026 Printed all double excitations greater than 0.044327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4611 % Double Excitation Contribution : 5.5389 % ||T1||/||T2|| : 4.1297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.668231 | | 3 2 | 1 1 | 7 | | 0.668234 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.079451 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072387 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.072387 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.079451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.194382 Printed all double excitations greater than 0.047070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6286 % Double Excitation Contribution : 6.3714 % ||T1||/||T2|| : 3.8334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.665070 | | 3 2 | 2 1 | 8 | | 0.665064 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.073460 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.079476 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.073460 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.079477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050483 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4864435337 13.2368018932 2 0.5001722854 13.6103802294 3 0.8423959555 22.9227600014 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.862474357555953 @@ 4 2 -123.848745605895829 @@ 4 3 -123.506521935823741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4776 % Double Excitation Contribution (+/-): 0.3999 % / 1.1225 % ||T1||/||T2|| : 8.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.678620 | | 3 2 | 1 1 | 7 | | 0.678620 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.033029 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.029458 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.029458 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.033029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2531 % Double Excitation Contribution (+/-): 0.4247 % / 1.3222 % ||T1||/||T2|| : 7.4996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.680814 | | 3 2 | 1 1 | 7 | | -0.680814 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.038766 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.031559 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031559 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.038766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9105 % Double Excitation Contribution (+/-): 0.5584 % / 1.5311 % ||T1||/||T2|| : 6.8452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.673326 | | 3 2 | 2 1 | 8 | | 0.673326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.036265 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.030270 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.039317 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.030270 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.036265 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.039317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028911 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3489178913023494 Iter. 1: Coupled cluster CCSD energy : -124.3518967868010634 Iter. 2: Coupled cluster CCSD energy : -124.3597483543635889 Iter. 3: Coupled cluster CCSD energy : -124.3602524635815598 Iter. 4: Coupled cluster CCSD energy : -124.3600942425008924 Iter. 5: Coupled cluster CCSD energy : -124.3600931631843736 Iter. 6: Coupled cluster CCSD energy : -124.3600696212092771 Iter. 7: Coupled cluster CCSD energy : -124.3600679478267352 Iter. 8: Coupled cluster CCSD energy : -124.3600677339103981 Iter. 9: Coupled cluster CCSD energy : -124.3600677567202979 Iter. 10: Coupled cluster CCSD energy : -124.3600676822047433 Iter. 11: Coupled cluster CCSD energy : -124.3600676871566577 CCSD energy converged to within 0.10D-07 is -124.360067687157 Final 2-norm of the CC vector function: 3.51148528D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0952848802 Total RSTAR energy: -124.3489178913 Total CCSD energy: -124.3600676872 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3928050514 10.6887691728 2 0.4653849221 12.6637679220 3 0.5259284796 14.3112419243 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.967262635773125 @@ 1 2 -123.894682765010671 @@ 1 3 -123.834139207594717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3292 % Double Excitation Contribution : 4.6708 % ||T1||/||T2|| : 4.5177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.968000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.056024 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.131380 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059626 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.046359 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.044969 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.046360 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.044969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195273 Printed all double excitations greater than 0.043224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7887 % Double Excitation Contribution : 57.2113 % ||T1||/||T2|| : 0.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.201233 | | 2 2 | 1 1 | 34 | | -0.426463 | | 3 3 | 1 1 | 39 | | 0.426463 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.438781 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.276012 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.438782 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.276013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.130826 Printed all double excitations greater than 0.151276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8985 % Double Excitation Contribution : 26.1015 % ||T1||/||T2|| : 1.6826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.581063 | | 3 3 | 1 1 | 39 | | 0.581126 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.279146 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.171656 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.279062 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.171597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.171928 Printed all double excitations greater than 0.102179 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533615314 9.6154563972 2 0.4686462126 12.7525121499 3 0.4886481327 13.2967920816 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.006706155710219 @@ 1 2 -123.891421474546775 @@ 1 3 -123.871419554486650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0868 % Double Excitation Contribution (+/-): 0.1509 % / 0.7623 % ||T1||/||T2|| : 10.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.044727 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.031674 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021559 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.021166 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021559 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.021166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4149 % Double Excitation Contribution (+/-): 0.6299 % / 0.9552 % ||T1||/||T2|| : 7.8794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.663971 | | 3 3 | 1 1 | 39 | | 0.663963 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.043611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2893 % Double Excitation Contribution (+/-): 0.3957 % / 1.3150 % ||T1||/||T2|| : 7.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675663 | | 3 3 | 1 1 | 39 | | 0.675680 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.054281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026159 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588670331 7.0441302962 2 0.5230589779 14.2331588110 3 0.6140345643 16.7087304486 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.101200654086796 @@ 2 2 -123.837008709298274 @@ 2 3 -123.746033122812293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2511 % Double Excitation Contribution : 4.7489 % ||T1||/||T2|| : 4.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.955704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089021 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.060566 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093020 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062041 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.061504 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3154 % Double Excitation Contribution : 10.6846 % ||T1||/||T2|| : 2.8912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.924557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279937 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.189014 Printed all double excitations greater than 0.065375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3299 % Double Excitation Contribution : 8.6701 % ||T1||/||T2|| : 3.2456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.909677 | | 2 1 | 2 2 | 7 | | -0.208560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.067347 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.098462 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.080658 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.112619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191133 Printed all double excitations greater than 0.058890 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1491432171 4.0583933823 2 0.5109920433 13.9048008184 3 0.5885161424 16.0143388649 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.210924470077430 @@ 2 2 -123.849075643858981 @@ 2 3 -123.771551544746572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5307 % Double Excitation Contribution (+/-): 0.0579 % / 0.4115 % ||T1||/||T2|| : 14.5623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954889 | | 2 1 | 2 3 | 12 | | -0.283005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019941 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027858 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019196 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.013918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1962 % Double Excitation Contribution (+/-): 0.0814 % / 0.7225 % ||T1||/||T2|| : 11.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.274581 | | 2 1 | 2 3 | 12 | | 0.955631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021950 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019627 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032921 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.019477 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034873 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.033656 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9835 % Double Excitation Contribution (+/-): 0.4939 % / 1.5226 % ||T1||/||T2|| : 6.9707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.946931 | | 2 1 | 2 2 | 7 | | -0.267706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.028975 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035960 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.034974 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.031364 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.030984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028401 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588670331 7.0441302962 2 0.5230589779 14.2331588110 3 0.6140345643 16.7087304486 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.101200654086810 @@ 3 2 -123.837008709298274 @@ 3 3 -123.746033122812293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2511 % Double Excitation Contribution : 4.7489 % ||T1||/||T2|| : 4.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.955704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089021 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.060566 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093020 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062041 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.061504 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3154 % Double Excitation Contribution : 10.6846 % ||T1||/||T2|| : 2.8912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.924557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279937 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.189014 Printed all double excitations greater than 0.065375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3299 % Double Excitation Contribution : 8.6701 % ||T1||/||T2|| : 3.2456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.909677 | | 3 1 | 2 2 | 7 | | -0.208560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.080658 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.098462 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.067347 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.112619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191133 Printed all double excitations greater than 0.058890 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1491432171 4.0583933823 2 0.5109920433 13.9048008184 3 0.5885161424 16.0143388649 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.210924470077430 @@ 3 2 -123.849075643858981 @@ 3 3 -123.771551544746572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5307 % Double Excitation Contribution (+/-): 0.0579 % / 0.4115 % ||T1||/||T2|| : 14.5623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954889 | | 3 1 | 2 3 | 12 | | -0.283005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019941 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027858 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019196 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.013918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1962 % Double Excitation Contribution (+/-): 0.0814 % / 0.7225 % ||T1||/||T2|| : 11.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.274581 | | 3 1 | 2 3 | 12 | | 0.955631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021950 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019627 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.019477 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032921 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034873 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.033656 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9835 % Double Excitation Contribution (+/-): 0.4939 % / 1.5226 % ||T1||/||T2|| : 6.9707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.946931 | | 3 1 | 2 2 | 7 | | -0.267706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.034974 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.030984 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.035960 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.031364 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.028975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028401 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4653847616 12.6637635536 2 0.5051190684 13.7449890407 3 0.5259283710 14.3112389692 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.894682925549034 @@ 4 2 -123.854948618803746 @@ 4 3 -123.834139316191767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7842 % Double Excitation Contribution : 69.2158 % ||T1||/||T2|| : 0.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.361727 | | 3 2 | 1 1 | 7 | | 0.361727 | | 4 1 | 1 3 | 5 | | 0.170683 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.744360 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.234115 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.234115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.110967 Printed all double excitations greater than 0.166392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3925 % Double Excitation Contribution : 5.6075 % ||T1||/||T2|| : 4.1028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.664976 | | 3 2 | 1 1 | 7 | | -0.664976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.062681 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.062681 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.062681 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.062681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4900 % Double Excitation Contribution : 36.5100 % ||T1||/||T2|| : 1.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.538621 | | 3 2 | 1 1 | 7 | | 0.538621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.517400 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.159076 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.159361 Printed all double excitations greater than 0.120847 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4508984377 12.2695706281 2 0.4886462819 13.2967417204 3 0.5182966977 14.1035705759 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.909169249450272 @@ 4 2 -123.871421405224709 @@ 4 3 -123.841770989453792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3095 % Double Excitation Contribution (+/-): 0.7032 % / 49.9873 % ||T1||/||T2|| : 0.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.480881 | | 3 2 | 1 1 | 7 | | -0.480881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.632610 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.204094 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.204094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.140441 Printed all double excitations greater than 0.142395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2891 % Double Excitation Contribution (+/-): 0.3959 % / 1.3151 % ||T1||/||T2|| : 7.5795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.675677 | | 3 2 | 1 1 | 7 | | 0.675677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030178 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1696 % Double Excitation Contribution (+/-): 0.4013 % / 8.4291 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.653243 | | 3 2 | 1 1 | 7 | | -0.653243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.238049 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.075626 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.075626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.190966 Printed all double excitations greater than 0.059432 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3600676871566577 Iter. 1: Coupled cluster CC3 energy : -124.3662673325910504 Iter. 2: Coupled cluster CC3 energy : -124.3659778330457044 Iter. 3: Coupled cluster CC3 energy : -124.3663597502187201 Iter. 4: Coupled cluster CC3 energy : -124.3664195978084308 Iter. 5: Coupled cluster CC3 energy : -124.3664191915933941 Iter. 6: Coupled cluster CC3 energy : -124.3664187400995047 Iter. 7: Coupled cluster CC3 energy : -124.3664188820282845 Iter. 8: Coupled cluster CC3 energy : -124.3664188563743238 Iter. 9: Coupled cluster CC3 energy : -124.3664188636843875 CC3 energy converged to within 0.10D-07 is -124.366418863684 Final 2-norm of the CC vector function: 3.86520984D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0952848802 Total RSTAR energy: -124.3600676872 Total CC3 energy: -124.3664188637 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.525928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3862831382 10.5112988863 2 0.4435768239 12.0703393815 3 0.4998009298 13.6002751304 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.980135725524306 @@ 1 2 -123.922842039796237 @@ 1 3 -123.866617933845177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4608 % Double Excitation Contribution : 5.5392 % ||T1||/||T2|| : 4.1295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.964489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061078 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134611 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059823 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056678 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052814 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.056678 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194382 Printed all double excitations greater than 0.047071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7183 % Double Excitation Contribution : 74.2817 % ||T1||/||T2|| : 0.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.212858 | | 2 2 | 1 1 | 34 | | -0.314930 | | 3 3 | 1 1 | 39 | | 0.314930 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.508448 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.309266 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.508448 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.309266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.101426 Printed all double excitations greater than 0.172374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3564 % Double Excitation Contribution : 81.6436 % ||T1||/||T2|| : 0.4742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | -0.255391 | | 1 1 | 3 3 | 25 | | -0.116016 | | 2 2 | 1 1 | 34 | | 0.215616 | | 3 3 | 1 1 | 39 | | 0.215616 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.525564 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332384 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.525564 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.332385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.085689 Printed all double excitations greater than 0.180714 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= 0.499801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386388 10.514164 2 0.443823 12.077049 3 0.500037 13.606698 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= 0.500037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386388 10.514142 2 0.443822 12.077003 3 0.500035 13.606656 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.866383453565064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4680 % Double Excitation Contribution : 5.5320 % ||T1||/||T2|| : 4.1324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.964521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061030 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134574 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059832 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056601 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052761 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.056601 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194389 Printed all double excitations greater than 0.047040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7911 % Double Excitation Contribution : 74.2089 % ||T1||/||T2|| : 0.5895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.212947 | | 2 2 | 1 1 | 34 | | -0.315445 | | 3 3 | 1 1 | 39 | | 0.315445 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.508138 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.309248 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.508138 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.309248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.101570 Printed all double excitations greater than 0.172289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4894 % Double Excitation Contribution : 81.5106 % ||T1||/||T2|| : 0.4763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | -0.256190 | | 1 1 | 3 3 | 25 | | -0.115992 | | 2 2 | 1 1 | 34 | | 0.216624 | | 3 3 | 1 1 | 39 | | 0.216624 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.525000 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332346 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.525000 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.332346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.085999 Printed all double excitations greater than 0.180566 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= 0.443822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386610 10.520194 2 0.444336 12.090993 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= 0.444336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386608 10.520149 2 0.444332 12.090895 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.922086619996492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4873 % Double Excitation Contribution : 5.5127 % ||T1||/||T2|| : 4.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.964603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060938 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134535 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059839 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056301 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052562 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.056301 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194409 Printed all double excitations greater than 0.046958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0104 % Double Excitation Contribution : 73.9896 % ||T1||/||T2|| : 0.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.212939 | | 2 2 | 1 1 | 34 | | -0.317076 | | 3 3 | 1 1 | 39 | | 0.317076 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.507255 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.308992 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.507255 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.308992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.102001 Printed all double excitations greater than 0.172034 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386824 10.526013 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386823 10.525995 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.979595661549880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5051 % Double Excitation Contribution : 5.4949 % ||T1||/||T2|| : 4.1471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.964680 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060850 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134484 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059856 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056054 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052396 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.056054 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194428 Printed all double excitations greater than 0.046882 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.488648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3471053624 9.4452173769 2 0.4706174184 12.8061513868 3 0.4895127685 13.3203200184 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.019313501310165 @@ 1 2 -123.895801445328189 @@ 1 3 -123.876906095217052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8972 % Double Excitation Contribution (+/-): 0.1905 % / 0.9123 % ||T1||/||T2|| : 9.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045589 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032201 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026485 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024747 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026485 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024747 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022715 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8313 % Double Excitation Contribution (+/-): 0.9705 % / 1.1982 % ||T1||/||T2|| : 6.7165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.658988 | | 3 3 | 1 1 | 39 | | 0.658988 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031042 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031042 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6100 % Double Excitation Contribution (+/-): 0.5247 % / 1.8652 % ||T1||/||T2|| : 6.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.672358 | | 3 3 | 1 1 | 39 | | 0.672360 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.073232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030919 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= 0.489513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347103 9.445150 2 0.470620 12.806228 3 0.489516 13.320396 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.876903312840270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8972 % Double Excitation Contribution (+/-): 0.1905 % / 0.9123 % ||T1||/||T2|| : 9.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045589 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032201 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026485 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024747 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026485 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024747 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022715 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8313 % Double Excitation Contribution (+/-): 0.9705 % / 1.1982 % ||T1||/||T2|| : 6.7165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.658988 | | 3 3 | 1 1 | 39 | | 0.658988 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031042 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031042 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6100 % Double Excitation Contribution (+/-): 0.5247 % / 1.8652 % ||T1||/||T2|| : 6.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.672358 | | 3 3 | 1 1 | 39 | | 0.672360 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.073232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030919 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= 0.470620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347157 9.446615 2 0.470622 12.806264 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.895797290337498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8972 % Double Excitation Contribution (+/-): 0.1905 % / 0.9123 % ||T1||/||T2|| : 9.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978362 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045589 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032201 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026484 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024746 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026484 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024746 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022714 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8353 % Double Excitation Contribution (+/-): 0.9679 % / 1.1968 % ||T1||/||T2|| : 6.7228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.659008 | | 3 3 | 1 1 | 39 | | 0.659008 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031019 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031019 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029426 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347619 9.459193 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347618 9.459161 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.018801096284506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9076 % Double Excitation Contribution (+/-): 0.1880 % / 0.9044 % ||T1||/||T2|| : 9.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045536 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032187 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026212 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024563 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026212 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024563 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022535 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020903 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.614035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2557666666 6.9597650329 2 0.5204233664 14.1614401747 3 0.6069758175 16.5166521756 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.110652197086964 @@ 2 2 -123.845995497291852 @@ 2 3 -123.759443046204936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7121 % Double Excitation Contribution : 5.2879 % ||T1||/||T2|| : 4.2321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096231 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063384 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095720 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062083 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052642 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.061008 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8904 % Double Excitation Contribution : 12.1096 % ||T1||/||T2|| : 2.6941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.917721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293547 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.091574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.187500 Printed all double excitations greater than 0.069598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3769 % Double Excitation Contribution : 17.6231 % ||T1||/||T2|| : 2.1620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.862123 | | 2 1 | 2 2 | 7 | | -0.206503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092723 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.127034 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.104509 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.214228 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.111067 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.120544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.181523 Printed all double excitations greater than 0.083960 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= 0.606976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255784 6.960245 2 0.520435 14.161765 3 0.607007 16.517512 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.759411462146005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7124 % Double Excitation Contribution : 5.2876 % ||T1||/||T2|| : 4.2323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096228 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063379 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095720 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062083 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052631 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.061009 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8908 % Double Excitation Contribution : 12.1092 % ||T1||/||T2|| : 2.6941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.917723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293551 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.091578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.187500 Printed all double excitations greater than 0.069597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3982 % Double Excitation Contribution : 17.6018 % ||T1||/||T2|| : 2.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.862250 | | 2 1 | 2 2 | 7 | | -0.206492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092594 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.126997 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.104390 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.214085 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.110947 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.120480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.181547 Printed all double excitations greater than 0.083909 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= 0.520435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256009 6.966354 2 0.520590 14.165962 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= 0.520590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256008 6.966344 2 0.520589 14.165956 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.845829553797941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7319 % Double Excitation Contribution : 5.2681 % ||T1||/||T2|| : 4.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096001 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063308 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095667 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062078 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052230 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.061009 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9437 % Double Excitation Contribution : 12.0563 % ||T1||/||T2|| : 2.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.917948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293104 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.091419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.187557 Printed all double excitations greater than 0.069444 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256601 6.982475 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256600 6.982445 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.109818728238054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7813 % Double Excitation Contribution : 5.2187 % ||T1||/||T2|| : 4.2617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.095385 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063147 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095535 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062065 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.051241 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060983 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045689 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1481352845 4.0309661429 2 0.5081328368 13.8269978525 3 0.5839734916 15.8907270476 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.218283579137193 @@ 2 2 -123.858286026859446 @@ 2 3 -123.782445372110857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4520 % Double Excitation Contribution (+/-): 0.0694 % / 0.4786 % ||T1||/||T2|| : 13.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956203 | | 2 1 | 2 3 | 12 | | -0.277574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022338 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028799 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020126 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017561 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9974 % Double Excitation Contribution (+/-): 0.1113 % / 0.8913 % ||T1||/||T2|| : 9.9369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.266014 | | 2 1 | 2 3 | 12 | | 0.957565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021873 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040756 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.025146 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037481 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.033703 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9910 % Double Excitation Contribution (+/-): 1.6400 % / 5.3690 % ||T1||/||T2|| : 3.6425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.921827 | | 2 1 | 2 2 | 7 | | -0.264638 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.089828 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.102890 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.137599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052949 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= 0.583973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148141 4.031123 2 0.508139 13.827166 3 0.583994 15.891277 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.782425154230197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4520 % Double Excitation Contribution (+/-): 0.0694 % / 0.4786 % ||T1||/||T2|| : 13.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956200 | | 2 1 | 2 3 | 12 | | -0.277584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022338 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028799 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020126 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017560 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9974 % Double Excitation Contribution (+/-): 0.1113 % / 0.8913 % ||T1||/||T2|| : 9.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.266030 | | 2 1 | 2 3 | 12 | | 0.957559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021873 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040756 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.025144 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037481 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.033703 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9954 % Double Excitation Contribution (+/-): 1.6386 % / 5.3660 % ||T1||/||T2|| : 3.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.921852 | | 2 1 | 2 2 | 7 | | -0.264639 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.089795 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.102860 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.137567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052932 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= 0.508139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148261 4.034379 2 0.508301 13.831576 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= 0.508301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148261 4.034374 2 0.508301 13.831570 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.858117997251455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4538 % Double Excitation Contribution (+/-): 0.0691 % / 0.4772 % ||T1||/||T2|| : 13.4934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956156 | | 2 1 | 2 3 | 12 | | -0.277759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022315 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028780 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020112 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017474 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0043 % Double Excitation Contribution (+/-): 0.1100 % / 0.8857 % ||T1||/||T2|| : 9.9714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.266408 | | 2 1 | 2 3 | 12 | | 0.957485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021858 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040516 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024972 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037437 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.033695 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019957 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148745 4.047548 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148744 4.047536 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.217674651004941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.0677 % / 0.4694 % ||T1||/||T2|| : 13.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.955985 | | 2 1 | 2 3 | 12 | | -0.278452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022126 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028703 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020056 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016984 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014658 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.614035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2557666666 6.9597650329 2 0.5204233664 14.1614401747 3 0.6069758175 16.5166521756 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.110652197086964 @@ 3 2 -123.845995497291867 @@ 3 3 -123.759443046204950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7121 % Double Excitation Contribution : 5.2879 % ||T1||/||T2|| : 4.2321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096231 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063384 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095720 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062083 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052642 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.061008 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8904 % Double Excitation Contribution : 12.1096 % ||T1||/||T2|| : 2.6941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.917721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293547 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.091574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.187500 Printed all double excitations greater than 0.069598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3769 % Double Excitation Contribution : 17.6231 % ||T1||/||T2|| : 2.1620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.862123 | | 3 1 | 2 2 | 7 | | -0.206503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.104509 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.127034 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111067 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.092723 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.214228 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.120544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.181523 Printed all double excitations greater than 0.083960 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= 0.606976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255784 6.960245 2 0.520435 14.161765 3 0.607007 16.517512 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.759411462146005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7124 % Double Excitation Contribution : 5.2876 % ||T1||/||T2|| : 4.2323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096228 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063379 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095720 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062083 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052631 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.061009 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8908 % Double Excitation Contribution : 12.1092 % ||T1||/||T2|| : 2.6941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.917723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293551 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.091578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.187500 Printed all double excitations greater than 0.069597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3982 % Double Excitation Contribution : 17.6018 % ||T1||/||T2|| : 2.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.862250 | | 3 1 | 2 2 | 7 | | -0.206492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.104390 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.126997 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.110947 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.092594 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.214085 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.120480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.181547 Printed all double excitations greater than 0.083909 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= 0.520435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256009 6.966354 2 0.520590 14.165962 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= 0.520590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256008 6.966344 2 0.520589 14.165956 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.845829553797969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7319 % Double Excitation Contribution : 5.2681 % ||T1||/||T2|| : 4.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096001 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063308 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095667 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062078 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052230 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.061009 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9437 % Double Excitation Contribution : 12.0563 % ||T1||/||T2|| : 2.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.917948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.293104 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.091419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.187557 Printed all double excitations greater than 0.069444 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256601 6.982475 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256600 6.982445 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.109818728238054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7813 % Double Excitation Contribution : 5.2187 % ||T1||/||T2|| : 4.2617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.095385 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063147 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.095535 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062065 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.051241 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060983 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.062065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045689 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1481352845 4.0309661429 2 0.5081328368 13.8269978525 3 0.5839734916 15.8907270476 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.218283579137207 @@ 3 2 -123.858286026859460 @@ 3 3 -123.782445372110857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4520 % Double Excitation Contribution (+/-): 0.0694 % / 0.4786 % ||T1||/||T2|| : 13.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956203 | | 3 1 | 2 3 | 12 | | -0.277574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022338 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028799 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020126 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017561 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9974 % Double Excitation Contribution (+/-): 0.1113 % / 0.8913 % ||T1||/||T2|| : 9.9369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.266014 | | 3 1 | 2 3 | 12 | | 0.957565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021873 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.025146 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040756 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037481 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.033703 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9910 % Double Excitation Contribution (+/-): 1.6400 % / 5.3690 % ||T1||/||T2|| : 3.6425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.921827 | | 3 1 | 2 2 | 7 | | -0.264638 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.102890 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.089828 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.137599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052949 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= 0.583973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148141 4.031123 2 0.508139 13.827166 3 0.583994 15.891277 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.782425154230197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4520 % Double Excitation Contribution (+/-): 0.0694 % / 0.4786 % ||T1||/||T2|| : 13.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956200 | | 3 1 | 2 3 | 12 | | -0.277584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022338 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028799 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020126 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017560 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9974 % Double Excitation Contribution (+/-): 0.1113 % / 0.8913 % ||T1||/||T2|| : 9.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.266030 | | 3 1 | 2 3 | 12 | | 0.957559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021873 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.025144 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040756 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037481 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.033703 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9954 % Double Excitation Contribution (+/-): 1.6386 % / 5.3660 % ||T1||/||T2|| : 3.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.921852 | | 3 1 | 2 2 | 7 | | -0.264639 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.102860 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.089795 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.137567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052932 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= 0.508139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148261 4.034379 2 0.508301 13.831576 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= 0.508301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148261 4.034374 2 0.508301 13.831570 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.858117997251469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4538 % Double Excitation Contribution (+/-): 0.0691 % / 0.4772 % ||T1||/||T2|| : 13.4934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956156 | | 3 1 | 2 3 | 12 | | -0.277759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022315 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028780 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020112 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017474 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0043 % Double Excitation Contribution (+/-): 0.1100 % / 0.8857 % ||T1||/||T2|| : 9.9714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.266408 | | 3 1 | 2 3 | 12 | | 0.957485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021858 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024972 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040516 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037437 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.033695 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019957 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148745 4.047548 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148744 4.047536 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.217674651004941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.0677 % / 0.4694 % ||T1||/||T2|| : 13.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.955985 | | 3 1 | 2 3 | 12 | | -0.278452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022126 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028703 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020056 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016984 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014658 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.525928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4435773906 12.0703548026 2 0.5044622910 13.7271172211 3 0.5178573016 14.0916140002 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.922841473077824 @@ 4 2 -123.861956572637212 @@ 4 3 -123.848561562068312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9022 % Double Excitation Contribution : 83.0978 % ||T1||/||T2|| : 0.4510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.255319 | | 3 2 | 1 1 | 7 | | 0.255319 | | 4 1 | 1 3 | 5 | | 0.172528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.824369 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.250704 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.250704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.082225 Printed all double excitations greater than 0.182316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0957 % Double Excitation Contribution : 7.9043 % ||T1||/||T2|| : 3.4134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.655736 | | 3 2 | 1 1 | 7 | | -0.655736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.081996 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.058452 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.081996 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.081996 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.058452 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.081996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.191933 Printed all double excitations greater than 0.056229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0264 % Double Excitation Contribution : 22.9736 % ||T1||/||T2|| : 1.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.597513 | | 3 2 | 1 1 | 7 | | 0.597513 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.360748 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.105887 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.105887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.175529 Printed all double excitations greater than 0.095862 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= 0.517857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443655 12.072461 2 0.504475 13.727472 3 0.517879 14.092217 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.848539407366388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9234 % Double Excitation Contribution : 83.0766 % ||T1||/||T2|| : 0.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.255504 | | 3 2 | 1 1 | 7 | | 0.255504 | | 4 1 | 1 3 | 5 | | 0.172557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.824243 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.250698 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.250698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.082276 Printed all double excitations greater than 0.182293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1036 % Double Excitation Contribution : 7.8964 % ||T1||/||T2|| : 3.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.655765 | | 3 2 | 1 1 | 7 | | -0.655765 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.081928 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.058426 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.081928 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.081928 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.058426 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.081928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.191941 Printed all double excitations greater than 0.056201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0103 % Double Excitation Contribution : 22.9897 % ||T1||/||T2|| : 1.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.597450 | | 3 2 | 1 1 | 7 | | 0.597450 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.361024 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.105988 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.105988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.175511 Printed all double excitations greater than 0.095895 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= 0.504475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443781 12.075908 2 0.504489 13.727841 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.861929983343757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9407 % Double Excitation Contribution : 83.0593 % ||T1||/||T2|| : 0.4516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.255634 | | 3 2 | 1 1 | 7 | | 0.255634 | | 4 1 | 1 3 | 5 | | 0.172649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.824126 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.250751 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.250751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.082318 Printed all double excitations greater than 0.182274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1187 % Double Excitation Contribution : 7.8813 % ||T1||/||T2|| : 3.4188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.655822 | | 3 2 | 1 1 | 7 | | -0.655822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.081795 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.058339 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.081795 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.081795 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.058339 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.081795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.191957 Printed all double excitations greater than 0.056147 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444338 12.091051 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444333 12.090918 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.922085807582945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1217 % Double Excitation Contribution : 82.8783 % ||T1||/||T2|| : 0.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.257256 | | 3 2 | 1 1 | 7 | | 0.257256 | | 4 1 | 1 3 | 5 | | 0.172759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.823091 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.250688 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.250688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.082757 Printed all double excitations greater than 0.182075 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.518297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4244965243 11.5511380173 2 0.4894920449 13.3197561018 3 0.5121285344 13.9357263138 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.941922339430491 @@ 4 2 -123.876926818772276 @@ 4 3 -123.854290329307361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0761 % Double Excitation Contribution (+/-): 1.1996 % / 70.7243 % ||T1||/||T2|| : 0.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.362806 | | 3 2 | 1 1 | 7 | | -0.362806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.756381 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.237762 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.237762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.105974 Printed all double excitations greater than 0.169616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6003 % Double Excitation Contribution (+/-): 0.5264 % / 1.8733 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.672315 | | 3 2 | 1 1 | 7 | | 0.672315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.040061 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033450 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033450 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4823 % Double Excitation Contribution (+/-): 0.5495 % / 4.9682 % ||T1||/||T2|| : 4.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.663963 | | 3 2 | 1 1 | 7 | | -0.663963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.148399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194404 Printed all double excitations greater than 0.046979 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= 0.512129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424562 11.552931 2 0.489472 13.319209 3 0.512142 13.936083 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.854277228360189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1097 % Double Excitation Contribution (+/-): 1.1992 % / 70.6911 % ||T1||/||T2|| : 0.6253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.363023 | | 3 2 | 1 1 | 7 | | -0.363023 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.756200 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.237705 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.237705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.106037 Printed all double excitations greater than 0.169576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6003 % Double Excitation Contribution (+/-): 0.5264 % / 1.8733 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.672315 | | 3 2 | 1 1 | 7 | | 0.672315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.040061 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033450 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033450 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4803 % Double Excitation Contribution (+/-): 0.5491 % / 4.9705 % ||T1||/||T2|| : 4.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.663958 | | 3 2 | 1 1 | 7 | | -0.663958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.148502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046988 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= 0.489472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424796 11.559276 2 0.489506 13.320149 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.876912384823001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1780 % Double Excitation Contribution (+/-): 1.1933 % / 70.6287 % ||T1||/||T2|| : 0.6264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.363464 | | 3 2 | 1 1 | 7 | | -0.363464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.755835 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.237729 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.237729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.106166 Printed all double excitations greater than 0.169496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6092 % Double Excitation Contribution (+/-): 0.5248 % / 1.8660 % ||T1||/||T2|| : 6.3896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.672352 | | 3 2 | 1 1 | 7 | | 0.672352 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.039918 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033316 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033316 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.039918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030924 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425469 11.577595 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425464 11.577467 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.940954755132807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5131 % Double Excitation Contribution (+/-): 1.1803 % / 70.3066 % ||T1||/||T2|| : 0.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.365608 | | 3 2 | 1 1 | 7 | | -0.365608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.754063 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.237362 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.237362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.106795 Printed all double excitations greater than 0.169100 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0952848802 Total MP2 energy: -124.3449401727 Total CC2 energy: -124.3489178913 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3905703 | 10.62796 | 85720.279 | 97.61 | | ^1A1 | 2 | 0.5028060 | 13.68205 | 110353.162 | 95.73 | | ^1A1 | 3 | 0.5600659 | 15.24017 | 122920.265 | 94.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3477410 | 9.46252 | 76320.338 | 99.51 | | ^3A1 | 2 | 0.4680944 | 12.73750 | 102734.845 | 98.65 | | ^3A1 | 3 | 0.4864457 | 13.23686 | 106762.489 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2588828 | 7.04456 | 56818.200 | 97.61 | | ^1B1 | 2 | 0.5336757 | 14.52206 | 117128.285 | 97.30 | | ^1B1 | 3 | 0.6060887 | 16.49251 | 133021.098 | 94.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1417310 | 3.85670 | 31106.355 | 99.74 | | ^3B1 | 2 | 0.5061992 | 13.77438 | 111097.881 | 99.71 | | ^3B1 | 3 | 0.5807494 | 15.80300 | 127459.765 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2588828 | 7.04456 | 56818.200 | 97.61 | | ^1B2 | 2 | 0.5336757 | 14.52206 | 117128.285 | 97.30 | | ^1B2 | 3 | 0.6060887 | 16.49251 | 133021.098 | 94.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1417310 | 3.85670 | 31106.355 | 99.74 | | ^3B2 | 2 | 0.5061992 | 13.77438 | 111097.881 | 99.71 | | ^3B2 | 3 | 0.5807494 | 15.80300 | 127459.765 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5018059 | 13.65483 | 110133.659 | 95.09 | | ^1A2 | 2 | 0.5028067 | 13.68207 | 110353.318 | 94.46 | | ^1A2 | 3 | 0.8435900 | 22.95525 | 185146.612 | 93.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4864435 | 13.23680 | 106762.014 | 98.48 | | ^3A2 | 2 | 0.5001723 | 13.61038 | 109775.127 | 98.25 | | ^3A2 | 3 | 0.8423960 | 22.92276 | 184884.540 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9583475588 2 ^1A1 -123.8461118866 3 ^1A1 -123.7888519490 1 ^3A1 -124.0011768429 2 ^3A1 -123.8808234902 3 ^3A1 -123.8624721930 1 ^1B1 -124.0900351233 2 ^1B1 -123.8152421519 3 ^1B1 -123.7428291688 1 ^3B1 -124.2071869083 2 ^3B1 -123.8427186964 3 ^3B1 -123.7681684649 1 ^1B2 -124.0900351233 2 ^1B2 -123.8152421519 3 ^1B2 -123.7428291688 1 ^3B2 -124.2071869083 2 ^3B2 -123.8427186964 3 ^3B2 -123.7681684649 1 ^1A2 -123.8471120132 2 ^1A2 -123.8461111748 3 ^1A2 -123.5053278482 1 ^3A2 -123.8624743576 2 ^3A2 -123.8487456059 3 ^3A2 -123.5065219358 Total SCF energy: -124.0952848802 Total RSTAR energy: -124.3489178913 Total CCSD energy: -124.3600676872 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3928051 | 10.68877 | 86210.743 | 95.33 | | ^1A1 | 2 | 0.4653849 | 12.66377 | 102140.183 | 42.79 | | ^1A1 | 3 | 0.5259285 | 14.31124 | 115427.958 | 73.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3533615 | 9.61546 | 77553.891 | 99.09 | | ^3A1 | 2 | 0.4686462 | 12.75251 | 102855.954 | 98.41 | | ^3A1 | 3 | 0.4886481 | 13.29679 | 107245.868 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2588670 | 7.04413 | 56814.746 | 95.25 | | ^1B1 | 2 | 0.5230590 | 14.23316 | 114798.175 | 89.32 | | ^1B1 | 3 | 0.6140346 | 16.70873 | 134765.008 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1491432 | 4.05839 | 32733.152 | 99.53 | | ^3B1 | 2 | 0.5109920 | 13.90480 | 112149.789 | 99.20 | | ^3B1 | 3 | 0.5885161 | 16.01434 | 129164.362 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2588670 | 7.04413 | 56814.746 | 95.25 | | ^1B2 | 2 | 0.5230590 | 14.23316 | 114798.175 | 89.32 | | ^1B2 | 3 | 0.6140346 | 16.70873 | 134765.008 | 91.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1491432 | 4.05839 | 32733.152 | 99.53 | | ^3B2 | 2 | 0.5109920 | 13.90480 | 112149.789 | 99.20 | | ^3B2 | 3 | 0.5885161 | 16.01434 | 129164.362 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4653848 | 12.66376 | 102140.148 | 30.78 | | ^1A2 | 2 | 0.5051191 | 13.74499 | 110860.820 | 94.39 | | ^1A2 | 3 | 0.5259284 | 14.31124 | 115427.934 | 63.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4508984 | 12.26957 | 98960.767 | 49.31 | | ^3A2 | 2 | 0.4886463 | 13.29674 | 107245.462 | 98.29 | | ^3A2 | 3 | 0.5182967 | 14.10357 | 113752.976 | 91.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9672626358 2 ^1A1 -123.8946827650 3 ^1A1 -123.8341392076 1 ^3A1 -124.0067061557 2 ^3A1 -123.8914214745 3 ^3A1 -123.8714195545 1 ^1B1 -124.1012006541 2 ^1B1 -123.8370087093 3 ^1B1 -123.7460331228 1 ^3B1 -124.2109244701 2 ^3B1 -123.8490756439 3 ^3B1 -123.7715515447 1 ^1B2 -124.1012006541 2 ^1B2 -123.8370087093 3 ^1B2 -123.7460331228 1 ^3B2 -124.2109244701 2 ^3B2 -123.8490756439 3 ^3B2 -123.7715515447 1 ^1A2 -123.8946829255 2 ^1A2 -123.8549486188 3 ^1A2 -123.8341393162 1 ^3A2 -123.9091692495 2 ^3A2 -123.8714214052 3 ^3A2 -123.8417709895 Total SCF energy: -124.0952848802 Total RSTAR energy: -124.3600676872 Total CC3 energy: -124.3664188637 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3868232 | 10.52599 | 84897.879 | 94.51 | | ^1A1 | 2 | 0.4443322 | 12.09090 | 97519.654 | 26.01 | | ^1A1 | 3 | 0.5000354 | 13.60666 | 109745.086 | 18.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3476178 | 9.45916 | 76293.281 | 98.91 | | ^3A1 | 2 | 0.4706216 | 12.80626 | 103289.495 | 97.84 | | ^3A1 | 3 | 0.4895156 | 13.32040 | 107436.244 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2566001 | 6.98244 | 56317.220 | 94.78 | | ^1B1 | 2 | 0.5205893 | 14.16596 | 114256.146 | 87.94 | | ^1B1 | 3 | 0.6070074 | 16.51751 | 133222.724 | 82.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1487442 | 4.04754 | 32645.581 | 99.46 | | ^3B1 | 2 | 0.5083009 | 13.83157 | 111559.144 | 99.00 | | ^3B1 | 3 | 0.5839937 | 15.89128 | 128171.803 | 93.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2566001 | 6.98244 | 56317.220 | 94.78 | | ^1B2 | 2 | 0.5205893 | 14.16596 | 114256.146 | 87.94 | | ^1B2 | 3 | 0.6070074 | 16.51751 | 133222.724 | 82.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1487442 | 4.04754 | 32645.581 | 99.46 | | ^3B2 | 2 | 0.5083009 | 13.83157 | 111559.144 | 99.00 | | ^3B2 | 3 | 0.5839937 | 15.89128 | 128171.803 | 93.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4443331 | 12.09092 | 97519.833 | 17.12 | | ^1A2 | 2 | 0.5044889 | 13.72784 | 110722.510 | 92.12 | | ^1A2 | 3 | 0.5178795 | 14.09222 | 113661.402 | 77.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4254641 | 11.57747 | 93378.578 | 28.51 | | ^3A2 | 2 | 0.4895065 | 13.32015 | 107434.253 | 97.61 | | ^3A2 | 3 | 0.5121416 | 13.93608 | 112402.096 | 94.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9795956615 2 ^1A1 -123.9220866200 3 ^1A1 -123.8663834536 1 ^3A1 -124.0188010963 2 ^3A1 -123.8957972903 3 ^3A1 -123.8769033128 1 ^1B1 -124.1098187282 2 ^1B1 -123.8458295538 3 ^1B1 -123.7594114621 1 ^3B1 -124.2176746510 2 ^3B1 -123.8581179973 3 ^3B1 -123.7824251542 1 ^1B2 -124.1098187282 2 ^1B2 -123.8458295538 3 ^1B2 -123.7594114621 1 ^3B2 -124.2176746510 2 ^3B2 -123.8581179973 3 ^3B2 -123.7824251542 1 ^1A2 -123.9220858076 2 ^1A2 -123.8619299833 3 ^1A2 -123.8485394074 1 ^3A2 -123.9409547551 2 ^3A2 -123.8769123848 3 ^3A2 -123.8542772284 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 824.403 118.749 Date and time (Linux) : Wed Oct 9 15:39:56 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 45 seconds Total wall time used in DALTON: 1 minute 59 seconds Date and time (Linux) : Wed Oct 9 15:39:56 2019 Host name : nazare065.cluster