************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:41:08 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.42864927 Isotope 1 6 : 0.00000000 0.00000000 -0.57135073 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.5713507257 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.919934 0.000000 1.000000 0.000000 IC 1.919934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 263227.28 MHz ( 8.780317 cm-1) @ Nuclear repulsion energy : 48.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00108984 0.00277010 0.00924005 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.69 seconds Total CPU time used in HERMIT: 0.73 seconds Total wall time used in HERMIT: 0.19 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.748212 -11.466834 -1.718899 -0.782691 -0.253684 -0.034579 Huckel EWMO eigenvalues for symmetry : 2 -0.882841 -0.140259 Huckel EWMO eigenvalues for symmetry : 3 -0.882841 -0.140259 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:08 2019 Host name : nazare087.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -106.692211914 7.62D+00 -1.07D+02 5 1 1 0 Virial theorem: -V/T = 1.895483 @ MULPOP C -0.21; O 0.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.100864125 2.56D+00 -1.41D+00 5 1 1 0 Virial theorem: -V/T = 1.839195 @ MULPOP C -1.22; O 1.22; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.261869698 3.58D-01 -1.61D-01 5 1 1 0 Virial theorem: -V/T = 1.871753 @ MULPOP C -1.28; O 1.28; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.270779780 9.80D-02 -8.91D-03 5 1 1 0 Virial theorem: -V/T = 1.870672 @ MULPOP C -1.30; O 1.30; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -108.271600874 2.32D-02 -8.21D-04 5 1 1 0 Virial theorem: -V/T = 1.870713 @ MULPOP C -1.33; O 1.33; ----------------------------------------------------------------------------- @ 6 -108.271642125 3.98D-03 -4.13D-05 5 1 1 0 Virial theorem: -V/T = 1.870718 @ MULPOP C -1.32; O 1.32; ----------------------------------------------------------------------------- @ 7 -108.271643400 7.63D-04 -1.27D-06 5 1 1 0 Virial theorem: -V/T = 1.870728 @ MULPOP C -1.33; O 1.33; ----------------------------------------------------------------------------- @ 8 -108.271643442 5.48D-05 -4.27D-08 5 1 1 0 Virial theorem: -V/T = 1.870722 @ MULPOP C -1.33; O 1.33; ----------------------------------------------------------------------------- @ 9 -108.271643443 5.88D-06 -3.83D-10 5 1 1 0 Virial theorem: -V/T = 1.870722 @ MULPOP C -1.33; O 1.33; ----------------------------------------------------------------------------- @ 10 -108.271643443 1.24D-06 -5.31D-12 5 1 1 0 Virial theorem: -V/T = 1.870722 @ MULPOP C -1.33; O 1.33; ----------------------------------------------------------------------------- @ 11 -108.271643443 4.00D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -108.271643442819 4.00D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.84855637 -11.59357173 -1.52301948 -0.66197978 -0.45030997 0.25105157 0.36961883 0.70675732 0.81825551 1.04376852 1.25584426 1.63960561 1.94348402 2.23859625 2.85969966 2.97026455 3.15731887 3.22058216 3.53503567 3.77912205 5.03823911 6.32616119 6.56298150 7.08598239 7.25892708 2 B1 -1.17591672 0.24644693 0.53807210 0.85548964 1.41644504 1.56963338 2.79547814 2.93534682 3.42938830 3.64677279 4.88686074 5.94372114 6.11812619 7.04582816 9.58860911 10.98456408 3 B2 -1.17591672 0.24644693 0.53807210 0.85548964 1.41644504 1.56963338 2.79547814 2.93534682 3.42938830 3.64677279 4.88686074 5.94372114 6.11812619 7.04582816 9.58860911 10.98456408 4 A2 0.81825551 1.94348402 3.15731887 3.77912205 6.56298150 7.80073716 E(LUMO) : 0.24644693 au (symmetry 2) - E(HOMO) : -0.45030997 au (symmetry 1) ------------------------------------------ gap : 0.69675690 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.404 0.087 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -108.271643442819 @ Nuclear repulsion: 48.000000000000 @ Electronic energy: -156.271643442819 @ Final gradient norm: 0.000000399860 Date and time (Linux) : Wed Oct 9 14:41:08 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0111 -0.9647 0.0366 -0.0407 0.0243 -0.0918 0.0151 2 C :s 0.0052 0.0701 -0.9252 0.6975 0.5822 -0.2394 -0.1769 3 C :s 0.0187 0.0270 0.1734 -0.2652 0.0325 0.4052 -0.1422 4 C :s -0.0021 -0.0195 0.3140 -0.3407 0.3109 -3.7271 1.7545 5 C :pz -0.0073 -0.1268 -0.5794 0.9186 -0.8128 -0.2724 0.4643 6 C :pz 0.0369 0.1368 -0.0576 -0.2040 0.2167 -0.0137 0.0090 7 C :pz 0.0031 0.0423 0.1630 -0.2710 0.0889 -1.4180 -1.9102 8 C :dxx -0.0044 -0.0050 0.0021 0.0061 -0.0058 0.0610 -0.0729 9 C :dyy -0.0044 -0.0050 0.0021 0.0061 -0.0058 0.0610 -0.0729 10 C :dzz -0.0033 -0.0226 -0.0472 0.0649 -0.0314 0.0465 -0.0759 11 C :dxx 0.0049 0.0044 -0.0547 0.0538 -0.0309 0.3193 -0.4130 12 C :dyy 0.0049 0.0044 -0.0547 0.0538 -0.0309 0.3193 -0.4130 13 C :dzz 0.0074 0.0081 -0.0766 0.0363 -0.0319 0.2046 -0.7428 14 C :fxxz -0.0048 -0.0083 0.0174 -0.0009 -0.0081 0.0019 -0.0203 15 C :fyyz -0.0048 -0.0083 0.0174 -0.0009 -0.0081 0.0019 -0.0203 16 C :fzzz -0.0040 -0.0106 0.0087 0.0059 -0.0099 -0.0134 -0.0484 17 O :s -0.9844 0.0695 0.0448 -0.0508 0.0153 0.0276 -0.0578 18 O :s 0.0320 0.0134 -0.9338 -0.1054 -0.3043 0.2871 -0.0194 19 O :s -0.0189 0.0067 0.1063 -0.0880 0.0262 -0.2268 -0.0489 20 O :s -0.0489 -0.0721 0.7997 -0.7298 0.1254 3.3105 1.4874 21 O :pz 0.0589 0.0909 0.2430 -1.2084 0.1133 0.2497 -0.1323 22 O :pz -0.0587 -0.0331 0.0404 0.0955 -0.0391 -0.0661 0.5348 23 O :pz -0.0121 -0.0179 -0.2236 0.2892 -0.1504 0.1702 0.8688 24 O :dxx 0.0011 0.0054 0.0020 -0.0119 0.0072 -0.0228 -0.0033 25 O :dyy 0.0011 0.0054 0.0020 -0.0119 0.0072 -0.0228 -0.0033 26 O :dzz -0.0061 -0.0109 -0.0096 0.0193 -0.0149 -0.0219 -0.0064 27 O :dxx 0.0006 0.0013 0.0108 -0.0096 -0.0016 -0.1998 -0.0143 28 O :dyy 0.0006 0.0013 0.0108 -0.0096 -0.0016 -0.1998 -0.0143 29 O :dzz 0.0015 -0.0074 -0.0255 0.0203 -0.0183 -0.2140 -0.1662 30 O :fxxz 0.0018 -0.0036 -0.0047 0.0066 -0.0067 0.0075 -0.0157 31 O :fyyz 0.0018 -0.0036 -0.0047 0.0066 -0.0067 0.0075 -0.0157 Orbital 8 9 10 11 12 13 14 1 C :s 0.1088 0.0000 0.2345 0.2553 -0.1117 0.0000 0.0182 2 C :s 0.7802 0.0000 1.2328 1.5568 -0.1948 0.0000 0.6754 3 C :s 1.3505 0.0000 -1.8784 0.1582 -4.5301 0.0000 -7.2568 4 C :s -1.8500 -0.0000 3.0766 2.1097 0.2621 -0.0000 0.3648 5 C :pz 0.6556 0.0000 0.2245 -0.2183 -2.1704 -0.0000 0.2326 6 C :pz -3.3961 0.0000 0.0184 -1.6906 5.5416 0.0000 2.7752 7 C :pz -1.1765 0.0000 1.7645 -0.8331 0.1954 0.0000 0.2922 8 C :dxx 0.0713 0.0253 -0.1503 -0.1978 -0.2377 0.0947 -0.2787 9 C :dyy 0.0713 -0.0253 -0.1503 -0.1978 -0.2377 -0.0947 -0.2787 10 C :dzz -0.1784 0.0000 -0.0178 -0.3801 0.1158 -0.0000 0.3534 11 C :dxx 0.4988 0.5513 -0.8975 -0.9728 -2.0543 0.5015 -1.5387 12 C :dyy 0.4988 -0.5513 -0.8975 -0.9728 -2.0543 -0.5015 -1.5387 13 C :dzz -0.1974 0.0000 0.4839 -2.2526 0.0942 0.0000 -0.0226 14 C :fxxz 0.1678 0.0729 0.0107 0.0249 -0.2887 0.1577 -0.0923 15 C :fyyz 0.1678 -0.0729 0.0107 0.0249 -0.2887 -0.1577 -0.0923 16 C :fzzz 0.0776 -0.0000 0.1324 -0.0795 -0.0948 -0.0000 0.1541 17 O :s 0.1168 -0.0000 -0.0171 0.0346 -0.5217 -0.0000 -0.0653 18 O :s 0.3013 -0.0000 0.3624 0.0790 -2.1210 -0.0000 -0.2841 19 O :s 0.5650 0.0000 0.3265 0.5996 -1.9360 0.0000 -1.5770 20 O :s -0.3041 -0.0000 -4.4124 1.7119 13.3576 -0.0000 8.4777 21 O :pz -0.4387 0.0000 0.0417 0.1013 0.1418 -0.0000 -0.8727 22 O :pz 0.1150 0.0000 -1.0277 1.7896 -2.9135 0.0000 -2.1468 23 O :pz 3.4395 0.0000 -1.6906 0.7878 -4.2910 0.0000 -4.2776 24 O :dxx 0.0246 0.0162 0.0388 0.0651 -0.1295 -0.0154 -0.1296 25 O :dyy 0.0246 -0.0162 0.0388 0.0651 -0.1295 0.0154 -0.1296 26 O :dzz 0.0211 0.0000 0.0584 -0.0395 -0.0338 -0.0000 -0.0230 27 O :dxx 0.2924 -0.1036 0.2853 0.4325 -1.3478 -0.8455 -1.4082 28 O :dyy 0.2924 0.1036 0.2853 0.4325 -1.3478 0.8455 -1.4082 29 O :dzz -0.2419 -0.0000 0.6752 -0.0924 -0.6635 -0.0000 1.3250 30 O :fxxz 0.0362 0.0147 0.0080 -0.0841 0.0744 0.0745 -0.0520 31 O :fyyz 0.0362 -0.0147 0.0080 -0.0841 0.0744 -0.0745 -0.0520 32 O :fzzz 0.0875 0.0000 0.0026 -0.0119 -0.0059 0.0000 -0.2082 Orbital 15 1 C :s -0.3766 2 C :s -1.1181 3 C :s 2.4155 4 C :s -1.3312 5 C :pz 0.3493 6 C :pz 1.1287 7 C :pz -1.5052 8 C :dxx -0.0136 9 C :dyy -0.0136 10 C :dzz 0.2461 11 C :dxx -0.2764 12 C :dyy -0.2764 13 C :dzz -1.0732 14 C :fxxz -0.2108 15 C :fyyz -0.2108 16 C :fzzz -0.4565 17 O :s 0.0867 18 O :s 1.0594 19 O :s -1.8505 20 O :s 8.9803 21 O :pz -0.7471 22 O :pz 3.6850 23 O :pz -0.2782 24 O :dxx -0.1643 25 O :dyy -0.1643 26 O :dzz -0.1928 27 O :dxx -1.2812 28 O :dyy -1.2812 29 O :dzz -1.9579 30 O :fxxz -0.0751 31 O :fyyz -0.0751 32 O :fzzz -0.0913 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.9690 -0.0033 -0.3870 -0.0557 -0.4900 -1.9090 -2.0684 2 C :px -0.3591 0.2268 -2.8138 -0.0971 5.7844 5.5525 2.9155 3 C :px -0.2925 -1.6924 -0.7754 -1.8086 0.9045 0.5676 -0.2150 4 C :dxz 0.0885 0.0473 -0.1610 -0.0882 0.3580 0.3257 0.6788 5 C :dxz 0.0563 -0.2136 -0.5136 -1.2894 2.6480 0.1214 -0.4524 6 C :fxxx 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356 7 C :fxyy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356 8 C :fxzz 0.0332 -0.0464 0.0971 -0.1446 -0.0199 -0.3629 -0.3255 9 O :px 0.9686 0.2827 0.0516 -0.5976 -0.1441 -0.0539 1.2343 10 O :px -0.2805 -0.0320 0.5117 0.3203 -3.1735 0.0023 -1.8310 11 O :px -0.2849 0.7928 2.9348 2.9392 -3.0551 -1.6329 0.9109 12 O :dxz -0.0514 -0.0002 -0.0019 0.0229 0.1069 0.1345 0.1108 13 O :dxz 0.0234 -0.0021 -0.3261 -0.2008 0.3754 1.0806 -0.8326 14 O :fxxx -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251 15 O :fxyy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251 16 O :fxzz 0.0101 -0.0038 0.0433 -0.0078 0.0644 -0.1626 0.0203 Orbital 8 9 10 11 1 C :px -0.0000 0.6212 -1.5712 0.9485 2 C :px -0.0000 -1.3730 -6.2510 -1.0910 3 C :px -0.0000 -0.6071 0.4982 -0.0756 4 C :dxz -0.0000 -0.1616 -0.4484 -0.1109 5 C :dxz -0.0000 -1.5297 -1.2570 0.7581 6 C :fxxx -0.2070 0.0983 0.7621 0.4775 7 C :fxyy 0.6209 0.0983 0.7621 0.4775 8 C :fxzz 0.0000 -1.1127 0.4435 0.0740 9 O :px -0.0000 -0.9137 -0.5086 3.8598 10 O :px 0.0000 3.3529 3.0236 -6.0033 11 O :px 0.0000 1.1615 2.0011 -1.6127 12 O :dxz -0.0000 -0.1187 -0.0307 0.0973 13 O :dxz -0.0000 0.6258 -1.0473 0.9306 14 O :fxxx 0.0059 -0.0613 -0.0755 0.2193 15 O :fxyy -0.0178 -0.0613 -0.0755 0.2193 16 O :fxzz 0.0000 -0.1842 0.0075 0.5188 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.9690 -0.0033 -0.3870 -0.0557 -0.4900 -1.9090 -2.0684 2 C :py -0.3591 0.2268 -2.8138 -0.0971 5.7844 5.5525 2.9155 3 C :py -0.2925 -1.6924 -0.7754 -1.8086 0.9045 0.5676 -0.2150 4 C :dyz 0.0885 0.0473 -0.1610 -0.0882 0.3580 0.3257 0.6788 5 C :dyz 0.0563 -0.2136 -0.5136 -1.2894 2.6480 0.1214 -0.4524 6 C :fxxy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356 7 C :fyyy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356 8 C :fyzz 0.0332 -0.0464 0.0971 -0.1446 -0.0199 -0.3629 -0.3255 9 O :py 0.9686 0.2827 0.0516 -0.5976 -0.1441 -0.0539 1.2343 10 O :py -0.2805 -0.0320 0.5117 0.3203 -3.1735 0.0023 -1.8310 11 O :py -0.2849 0.7928 2.9348 2.9392 -3.0551 -1.6329 0.9109 12 O :dyz -0.0514 -0.0002 -0.0019 0.0229 0.1069 0.1345 0.1108 13 O :dyz 0.0234 -0.0021 -0.3261 -0.2008 0.3754 1.0806 -0.8326 14 O :fxxy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251 15 O :fyyy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251 16 O :fyzz 0.0101 -0.0038 0.0433 -0.0078 0.0644 -0.1626 0.0203 Orbital 8 9 10 11 1 C :py 0.0000 0.6212 -1.5712 0.9485 2 C :py -0.0000 -1.3730 -6.2510 -1.0910 3 C :py -0.0000 -0.6071 0.4982 -0.0756 4 C :dyz -0.0000 -0.1616 -0.4484 -0.1109 5 C :dyz -0.0000 -1.5297 -1.2570 0.7581 6 C :fxxy 0.6209 0.0983 0.7621 0.4775 7 C :fyyy -0.2070 0.0983 0.7621 0.4775 8 C :fyzz 0.0000 -1.1127 0.4435 0.0740 9 O :py 0.0000 -0.9137 -0.5086 3.8598 10 O :py 0.0000 3.3529 3.0236 -6.0033 11 O :py 0.0000 1.1615 2.0011 -1.6127 12 O :dyz -0.0000 -0.1187 -0.0307 0.0973 13 O :dyz -0.0000 0.6258 -1.0473 0.9306 14 O :fxxy -0.0178 -0.0613 -0.0755 0.2193 15 O :fyyy 0.0059 -0.0613 -0.0755 0.2193 16 O :fyzz 0.0000 -0.1842 0.0075 0.5188 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0507 -0.1893 -0.5569 -1.4139 -0.6902 -1.9169 2 C :dxy 1.1027 -1.0030 0.6305 -0.5171 -0.4303 -0.3002 3 C :fxyz 0.1458 -0.3153 0.9850 -1.5071 -0.3055 -1.1926 4 O :dxy 0.0325 0.0307 -0.0706 -0.0370 -0.8521 0.9717 5 O :dxy -0.2073 1.6910 -0.5487 2.0053 1.2854 1.4436 6 O :fxyz 0.0294 -0.1490 0.1530 -0.1971 -0.9498 -1.4764 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 14:41:08 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -108.6200356159322524 Iter. 1: Coupled cluster CC2 energy : -108.6200236978024378 Iter. 2: Coupled cluster CC2 energy : -108.6212754857378258 Iter. 3: Coupled cluster CC2 energy : -108.6214062150414321 Iter. 4: Coupled cluster CC2 energy : -108.6213670808385388 Iter. 5: Coupled cluster CC2 energy : -108.6213661343124670 Iter. 6: Coupled cluster CC2 energy : -108.6213686322493572 Iter. 7: Coupled cluster CC2 energy : -108.6213686008614303 Iter. 8: Coupled cluster CC2 energy : -108.6213684977907548 Iter. 9: Coupled cluster CC2 energy : -108.6213685080690396 Iter. 10: Coupled cluster CC2 energy : -108.6213685101983657 CC2 energy converged to within 0.10D-07 is -108.621368510198 Final 2-norm of the CC vector function: 1.92913717D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.2716434428 Total MP2 energy: -108.6200356159 Total CC2 energy: -108.6213685102 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4369838390 11.8909351356 2 0.5301423285 14.4259065874 3 0.5588433978 15.2069024098 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.184384671234909 @@ 1 2 -108.091226181674799 @@ 1 3 -108.062525112432652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2882 % Double Excitation Contribution : 2.7118 % ||T1||/||T2|| : 5.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.982702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.037921 | | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.057920 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.072798 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.041392 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.036230 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.036230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6335 % Double Excitation Contribution : 3.3665 % ||T1||/||T2|| : 5.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.833305 | | 1 1 | 2 5 | 110 | | -0.508369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.060953 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.065843 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.040107 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.046170 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.037170 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.037170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2080 % Double Excitation Contribution : 2.7920 % ||T1||/||T2|| : 5.9005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.521707 | | 1 1 | 2 5 | 110 | | 0.823707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.039120 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.038673 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.049462 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.033427 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.079608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033419 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4102394346 11.1631828743 2 0.4751596059 12.9297505963 3 0.5072670148 13.8034376372 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.211129075551611 @@ 1 2 -108.146208904330564 @@ 1 3 -108.114101495384119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4019 % Double Excitation Contribution (+/-): 0.1433 % / 0.4547 % ||T1||/||T2|| : 12.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.922877 | | 1 1 | 2 5 | 110 | | -0.350105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.029493 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.019443 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.015920 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.015920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5037 % Double Excitation Contribution (+/-): 0.1073 % / 0.3891 % ||T1||/||T2|| : 14.1589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.357293 | | 1 1 | 2 5 | 110 | | 0.912379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033342 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.017824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7898 % Double Excitation Contribution (+/-): 0.3887 % / 0.8215 % ||T1||/||T2|| : 9.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.970158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.035230 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.024454 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.029339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022002 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4160447962 11.3211547992 2 0.5383046970 14.6480159313 3 0.6654147726 18.1068570375 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.205323713951557 @@ 2 2 -108.083063813228563 @@ 2 3 -107.955953737551894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8190 % Double Excitation Contribution : 3.1810 % ||T1||/||T2|| : 5.5170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.976431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.074146 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.100235 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.043228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8157 % Double Excitation Contribution : 4.1843 % ||T1||/||T2|| : 4.7853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.961420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070364 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.068559 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.049883 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049818 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.043233 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048231 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.065629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6546 % Double Excitation Contribution : 2.3454 % ||T1||/||T2|| : 6.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | -0.205752 | | 2 1 | 2 5 | 62 | | 0.952072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.038669 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.048116 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.036459 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.030638 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.041599 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.032317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030629 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3807167261 10.3598291099 2 0.5338124627 14.5257760197 3 0.6098075509 16.5937075626 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.240651784066543 @@ 2 2 -108.087556047457085 @@ 2 3 -108.011560959262894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4617 % Double Excitation Contribution (+/-): 0.1058 % / 0.4325 % ||T1||/||T2|| : 13.5935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.972622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016809 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5481 % Double Excitation Contribution (+/-): 0.4235 % / 1.0284 % ||T1||/||T2|| : 8.2385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.973408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.033216 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.035672 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024574 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024292 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.033070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4076 % Double Excitation Contribution (+/-): 0.1331 % / 0.4592 % ||T1||/||T2|| : 12.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.932841 | | 2 1 | 3 5 | 63 | | -0.295179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023974 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023874 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.017411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015393 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4160447962 11.3211547992 2 0.5383046970 14.6480159313 3 0.6654147726 18.1068570375 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.205323713951586 @@ 3 2 -108.083063813228563 @@ 3 3 -107.955953737551624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8190 % Double Excitation Contribution : 3.1810 % ||T1||/||T2|| : 5.5170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.976431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.074146 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.100235 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.043228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8157 % Double Excitation Contribution : 4.1843 % ||T1||/||T2|| : 4.7853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.961420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070364 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.068559 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.043233 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048231 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.049883 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049818 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.065629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6546 % Double Excitation Contribution : 2.3454 % ||T1||/||T2|| : 6.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | -0.205752 | | 3 1 | 2 5 | 62 | | 0.952072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.038669 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.048116 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.036459 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.030638 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.032317 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.041599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030629 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3807167261 10.3598291099 2 0.5338124627 14.5257760197 3 0.6098075509 16.5937075626 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.240651784066571 @@ 3 2 -108.087556047457099 @@ 3 3 -108.011560959262738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4617 % Double Excitation Contribution (+/-): 0.1058 % / 0.4325 % ||T1||/||T2|| : 13.5935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.972622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016809 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5481 % Double Excitation Contribution (+/-): 0.4235 % / 1.0284 % ||T1||/||T2|| : 8.2385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.973408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.033216 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.035672 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024292 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024574 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.033070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4076 % Double Excitation Contribution (+/-): 0.1331 % / 0.4592 % ||T1||/||T2|| : 12.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.932841 | | 3 1 | 3 5 | 63 | | -0.295179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023974 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023874 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.017411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015393 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8784048277 23.9026112586 2 1.0020221937 27.2664108994 3 1.0443364337 28.4178399424 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.742963682492217 @@ 4 2 -107.619346316507617 @@ 4 3 -107.577032076480251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0946 % Double Excitation Contribution : 2.9054 % ||T1||/||T2|| : 5.7809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.976938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.072488 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.051195 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.047204 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.036391 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | 0.046157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2204 % Double Excitation Contribution : 3.7796 % ||T1||/||T2|| : 5.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.967520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 26 1 2 | 3 53 | 14787 | -0.048311 | | 2 1 3 1 | 7 24 1 2 | 52 51 | 14716 | -0.057730 | | 2 1 3 1 | 9 24 1 2 | 54 51 | 14718 | 0.057999 | | 2 1 3 1 | 3 25 1 2 | 48 52 | 14772 | -0.048311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7004 % Double Excitation Contribution : 4.2996 % ||T1||/||T2|| : 4.7178 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 | 46 | | 0.683271 | | 3 2 | 1 1 | 31 | | 0.683302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.042115 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.055399 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | 0.045188 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.055395 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.045190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041471 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8511456096 23.1608502009 2 0.9994993202 27.1977600201 3 1.0381478216 28.2494392396 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.770222900616943 @@ 4 2 -107.621869189977744 @@ 4 3 -107.583220688622319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5442 % Double Excitation Contribution (+/-): 0.0906 % / 0.3653 % ||T1||/||T2|| : 14.7777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.991013 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.017664 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.023974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7310 % Double Excitation Contribution (+/-): 0.3307 % / 0.9383 % ||T1||/||T2|| : 8.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.982878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 26 1 2 | 3 53 | (-) 14787 | 0.024316 | | 2 1 3 1 | 7 24 1 2 | 52 51 | (-) 14716 | 0.028459 | | 2 1 3 1 | 9 24 1 2 | 54 51 | (-) 14718 | -0.029685 | | 2 1 3 1 | 3 25 1 2 | 48 52 | (-) 14772 | 0.024316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5597 % Double Excitation Contribution (+/-): 0.4744 % / 0.9659 % ||T1||/||T2|| : 8.2723 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 | 46 | | 0.686479 | | 3 2 | 1 1 | 31 | | 0.686474 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.027485 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.027485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024002 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -108.6213685101983657 Iter. 1: Coupled cluster CCSD energy : -108.6290069651508219 Iter. 2: Coupled cluster CCSD energy : -108.6325908597330283 Iter. 3: Coupled cluster CCSD energy : -108.6325414484195164 Iter. 4: Coupled cluster CCSD energy : -108.6324988340654443 Iter. 5: Coupled cluster CCSD energy : -108.6325030187886256 Iter. 6: Coupled cluster CCSD energy : -108.6325030996327143 Iter. 7: Coupled cluster CCSD energy : -108.6325029343574045 Iter. 8: Coupled cluster CCSD energy : -108.6325029615935733 Iter. 9: Coupled cluster CCSD energy : -108.6325029630872478 CCSD energy converged to within 0.10D-07 is -108.632502963087 Final 2-norm of the CC vector function: 5.51965861D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.2716434428 Total RSTAR energy: -108.6213685102 Total CCSD energy: -108.6325029631 +--------------------------------------------+ ! 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: 27462 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 0.4362800497 11.8717840558 2 0.5324396040 14.4884186336 3 0.5588118294 15.2060433903 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.196222913376317 @@ 1 2 -108.100063359068102 @@ 1 3 -108.073691133707158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3917 % Double Excitation Contribution : 3.6083 % ||T1||/||T2|| : 5.1686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.978192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.039807 | | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.062809 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.092141 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.048661 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4159 % Double Excitation Contribution : 3.5841 % ||T1||/||T2|| : 5.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.709669 | | 1 1 | 2 5 | 110 | | -0.668229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.049465 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.060621 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.084132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1015 % Double Excitation Contribution : 3.8985 % ||T1||/||T2|| : 4.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.684370 | | 1 1 | 2 5 | 110 | | 0.685906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.047185 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.052476 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.061983 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.047561 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.090109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039489 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.4103650817 11.1666019048 2 0.4747871245 12.9196148628 3 0.5113755732 13.9152371969 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.222137881376852 @@ 1 2 -108.157715838585389 @@ 1 3 -108.121127389923913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2526 % Double Excitation Contribution (+/-): 0.1373 % / 0.6101 % ||T1||/||T2|| : 11.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925309 | | 1 1 | 2 5 | 110 | | -0.341561 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.035632 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.021306 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.018486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3388 % Double Excitation Contribution (+/-): 0.1020 % / 0.5592 % ||T1||/||T2|| : 12.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.346501 | | 1 1 | 2 5 | 110 | | 0.916373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042712 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8009 % Double Excitation Contribution (+/-): 0.3527 % / 0.8465 % ||T1||/||T2|| : 9.0772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.969504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.032519 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.028229 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.033915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021901 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.4129686991 11.2374499367 2 0.5445963971 14.8192217995 3 0.6640087798 18.0685980271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.219534264032532 @@ 2 2 -108.087906566035954 @@ 2 3 -107.968494183245539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4887 % Double Excitation Contribution : 4.5113 % ||T1||/||T2|| : 4.6007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.969740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084060 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.128695 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.049382 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.045089 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.048429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7189 % Double Excitation Contribution : 4.2811 % ||T1||/||T2|| : 4.7285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.959715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.063653 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.066097 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.043667 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.045877 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.043287 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.076709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8358 % Double Excitation Contribution : 3.1642 % ||T1||/||T2|| : 5.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | -0.202694 | | 2 1 | 2 5 | 62 | | 0.948642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.042368 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.061924 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.044434 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.040154 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.048569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035576 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.3793246573 10.3219489888 2 0.5392495492 14.6737266670 3 0.6081415397 16.5483730900 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.253178305835945 @@ 2 2 -108.093253413935486 @@ 2 3 -108.024361423415513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2409 % Double Excitation Contribution (+/-): 0.0979 % / 0.6612 % ||T1||/||T2|| : 11.4338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.971799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023298 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.045781 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.017692 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5617 % Double Excitation Contribution (+/-): 0.3599 % / 1.0783 % ||T1||/||T2|| : 8.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.971265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.030856 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.034495 | | 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.025252 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.039226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1641 % Double Excitation Contribution (+/-): 0.1293 % / 0.7065 % ||T1||/||T2|| : 10.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.932142 | | 2 1 | 3 5 | 63 | | -0.294908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031834 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033340 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.021198 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.020576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018285 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.4129686991 11.2374499367 2 0.5445963971 14.8192217995 3 0.6640087798 18.0685980271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.219534264032561 @@ 3 2 -108.087906566035983 @@ 3 3 -107.968494183245468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4887 % Double Excitation Contribution : 4.5113 % ||T1||/||T2|| : 4.6007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.969740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084060 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.128695 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.049382 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.045089 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.048429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7189 % Double Excitation Contribution : 4.2811 % ||T1||/||T2|| : 4.7285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.959715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.063653 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.066097 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.043287 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.043667 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.045877 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.076709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8358 % Double Excitation Contribution : 3.1642 % ||T1||/||T2|| : 5.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | -0.202694 | | 3 1 | 2 5 | 62 | | 0.948642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.042368 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.061924 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.044434 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.040154 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.048569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.3793246573 10.3219489888 2 0.5392495492 14.6737266670 3 0.6081415397 16.5483730900 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.253178305835974 @@ 3 2 -108.093253413935500 @@ 3 3 -108.024361423415456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2409 % Double Excitation Contribution (+/-): 0.0979 % / 0.6612 % ||T1||/||T2|| : 11.4338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.971799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023298 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.045781 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.017692 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5617 % Double Excitation Contribution (+/-): 0.3599 % / 1.0783 % ||T1||/||T2|| : 8.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.971265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.030856 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.034495 | | 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.025252 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.039226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1641 % Double Excitation Contribution (+/-): 0.1293 % / 0.7065 % ||T1||/||T2|| : 10.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.932142 | | 3 1 | 3 5 | 63 | | -0.294908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031834 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033340 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.021198 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.020576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018285 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.8681513009 23.6235986020 2 0.9959743415 27.1018404706 3 1.0377703154 28.2391667732 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.764351662155931 @@ 4 2 -107.636528621558128 @@ 4 3 -107.594732647719056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1279 % Double Excitation Contribution : 6.8721 % ||T1||/||T2|| : 3.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.957039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.136082 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.053615 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.073296 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.053615 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.073296 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.065154 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.070204 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | 0.056948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193006 Printed all double excitations greater than 0.052429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4921 % Double Excitation Contribution : 8.5079 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.946323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.094995 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.094995 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.107255 | | 2 1 3 1 | 9 24 1 2 | 54 51 | 14718 | 0.060340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8492 % Double Excitation Contribution : 16.1508 % ||T1||/||T2|| : 2.2785 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 | 46 | | 0.632824 | | 3 2 | 1 1 | 31 | | 0.632845 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.278128 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.089022 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.109362 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.089020 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.109360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.183138 Printed all double excitations greater than 0.080376 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.8470291057 23.0488344334 2 0.9939179016 27.0458818924 3 1.0384010993 28.2563312779 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.785473857344613 @@ 4 2 -107.638585061531160 @@ 4 3 -107.594101863758908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2227 % Double Excitation Contribution (+/-): 0.0982 % / 0.6791 % ||T1||/||T2|| : 11.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.989449 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.027203 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.038389 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.017851 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.019025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8591 % Double Excitation Contribution (+/-): 0.2884 % / 1.8525 % ||T1||/||T2|| : 6.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.979063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.048936 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.048936 | | 2 1 3 1 | 9 24 1 2 | 54 51 | (-) 14718 | -0.030970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1297 % Double Excitation Contribution (+/-): 0.4003 % / 1.4700 % ||T1||/||T2|| : 7.2434 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 | 46 | | 0.685397 | | 3 2 | 1 1 | 31 | | 0.685392 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.034679 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.028848 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.034680 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.028848 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.031461 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.031462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027352 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -108.6325029630872478 Iter. 1: Coupled cluster CC3 energy : -108.6396898188956328 Iter. 2: Coupled cluster CC3 energy : -108.6398088332000640 Iter. 3: Coupled cluster CC3 energy : -108.6399416279851948 Iter. 4: Coupled cluster CC3 energy : -108.6399576283519650 Iter. 5: Coupled cluster CC3 energy : -108.6399532880387682 Iter. 6: Coupled cluster CC3 energy : -108.6399533980691388 Iter. 7: Coupled cluster CC3 energy : -108.6399536568652593 Iter. 8: Coupled cluster CC3 energy : -108.6399536251581281 Iter. 9: Coupled cluster CC3 energy : -108.6399536271492252 CC3 energy converged to within 0.10D-07 is -108.639953627149 Final 2-norm of the CC vector function: 2.17972946D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.2716434428 Total RSTAR energy: -108.6325029631 Total CC3 energy: -108.6399536271 +--------------------------------------------+ ! 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: 27462 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= 0.558812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4356714256 11.8552225519 2 0.5306350393 14.4393139297 3 0.5566983617 15.1485330087 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.204282201528486 @@ 1 2 -108.109318587846175 @@ 1 3 -108.083255265469390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5666 % Double Excitation Contribution : 4.4334 % ||T1||/||T2|| : 4.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.973907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.052449 | | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.072414 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.101347 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.051597 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048643 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042150 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195516 Printed all double excitations greater than 0.042111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5405 % Double Excitation Contribution : 4.4595 % ||T1||/||T2|| : 4.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.708701 | | 1 1 | 2 5 | 110 | | -0.662560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.062555 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.069888 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.088752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1085 % Double Excitation Contribution : 4.8915 % ||T1||/||T2|| : 4.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.651022 | | 1 1 | 2 5 | 110 | | 0.710412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.057472 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.058105 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.079440 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.051479 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.099573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044234 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= 0.556698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435671 11.855198 2 0.530633 14.439269 3 0.556696 15.148458 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.083258010707340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5666 % Double Excitation Contribution : 4.4334 % ||T1||/||T2|| : 4.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.973907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.052449 | | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.072414 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.101347 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.051597 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048643 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042150 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195516 Printed all double excitations greater than 0.042111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5403 % Double Excitation Contribution : 4.4597 % ||T1||/||T2|| : 4.6285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.708748 | | 1 1 | 2 5 | 110 | | -0.662509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.062560 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.069892 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.088745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1085 % Double Excitation Contribution : 4.8915 % ||T1||/||T2|| : 4.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.650996 | | 1 1 | 2 5 | 110 | | 0.710436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.057469 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.058103 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.079439 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.051480 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.099577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 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= 0.530633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435676 11.855347 2 0.530645 14.439588 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.109308507210812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5740 % Double Excitation Contribution : 4.4260 % ||T1||/||T2|| : 4.6469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.973946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.052333 | | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.072319 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.101265 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.051573 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048622 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042106 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.042076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5484 % Double Excitation Contribution : 4.4516 % ||T1||/||T2|| : 4.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.708845 | | 1 1 | 2 5 | 110 | | -0.662469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.062427 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.069819 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.088697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042198 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435682 11.855505 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.204271822584005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6001 % Double Excitation Contribution : 4.3999 % ||T1||/||T2|| : 4.6613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.974082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.051855 | | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.072002 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.100963 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.051497 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048508 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.041989 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.041989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041952 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.511376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4107776601 11.1778287335 2 0.4757850108 12.9467687290 3 0.5108206354 13.9001365731 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.229175967060584 @@ 1 2 -108.164168616393511 @@ 1 3 -108.129132991717753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1011 % Double Excitation Contribution (+/-): 0.1681 % / 0.7308 % ||T1||/||T2|| : 10.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925427 | | 1 1 | 2 5 | 110 | | -0.338658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039768 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.023645 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.019565 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.019248 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.019248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2126 % Double Excitation Contribution (+/-): 0.1256 % / 0.6618 % ||T1||/||T2|| : 11.2250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.336681 | | 1 1 | 2 5 | 110 | | 0.920126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.047451 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3985 % Double Excitation Contribution (+/-): 0.4867 % / 1.1149 % ||T1||/||T2|| : 7.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.967841 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.038654 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.036893 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.043415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025310 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= 0.510821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410777 11.177815 2 0.475784 12.946754 3 0.510819 13.900092 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.129134615521934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1011 % Double Excitation Contribution (+/-): 0.1681 % / 0.7308 % ||T1||/||T2|| : 10.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925428 | | 1 1 | 2 5 | 110 | | -0.338656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039768 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.023645 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.019565 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.019248 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.019248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2126 % Double Excitation Contribution (+/-): 0.1256 % / 0.6618 % ||T1||/||T2|| : 11.2250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.336679 | | 1 1 | 2 5 | 110 | | 0.920127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.047450 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3985 % Double Excitation Contribution (+/-): 0.4867 % / 1.1149 % ||T1||/||T2|| : 7.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.967841 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.038654 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.036893 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.043415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025310 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= 0.475784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410772 11.177680 2 0.475771 12.946374 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.164183123446207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1025 % Double Excitation Contribution (+/-): 0.1678 % / 0.7297 % ||T1||/||T2|| : 10.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925441 | | 1 1 | 2 5 | 110 | | -0.338644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039725 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.023626 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.019557 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.019229 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.019229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2138 % Double Excitation Contribution (+/-): 0.1253 % / 0.6608 % ||T1||/||T2|| : 11.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.336740 | | 1 1 | 2 5 | 110 | | 0.920110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.047406 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017733 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410766 11.177503 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.229187927470448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1052 % Double Excitation Contribution (+/-): 0.1672 % / 0.7276 % ||T1||/||T2|| : 10.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925474 | | 1 1 | 2 5 | 110 | | -0.338595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039647 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.023585 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.019541 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.019194 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.019194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018919 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.664009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125790177 11.2268461684 2 0.5426486658 14.7662213360 3 0.6634044631 18.0521537317 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.227374609420309 @@ 2 2 -108.097304961353885 @@ 2 3 -107.976549164061808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6277 % Double Excitation Contribution : 5.3723 % ||T1||/||T2|| : 4.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.964888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095300 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.139372 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052527 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047823 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1760 % Double Excitation Contribution : 5.8240 % ||T1||/||T2|| : 4.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.951053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.082271 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078711 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.053109 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.052172 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049493 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.099289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1726 % Double Excitation Contribution : 3.8274 % ||T1||/||T2|| : 5.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | -0.201060 | | 2 1 | 2 5 | 62 | | 0.945673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 18 3 3 | 31 72 | 7699 | -0.039518 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.048465 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.068604 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.048584 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.042950 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.053765 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.039362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039127 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= 0.663404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412579 11.226841 2 0.542648 14.766205 3 0.663405 18.052155 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.976549111454105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6277 % Double Excitation Contribution : 5.3723 % ||T1||/||T2|| : 4.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.964888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095300 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.139372 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052527 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047823 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1760 % Double Excitation Contribution : 5.8240 % ||T1||/||T2|| : 4.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.951053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.082271 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078711 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.053109 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.052172 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049493 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.099289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1726 % Double Excitation Contribution : 3.8274 % ||T1||/||T2|| : 5.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 47 | | -0.201060 | | 2 1 | 2 5 | 62 | | 0.945673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 18 3 3 | 31 72 | 7699 | -0.039518 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.048465 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.068604 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.048584 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.042950 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.053765 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.039362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039127 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= 0.542648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412566 11.226501 2 0.542675 14.766946 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.097278341705135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6626 % Double Excitation Contribution : 5.3374 % ||T1||/||T2|| : 4.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.965091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094828 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.138957 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052415 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047733 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.049995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2444 % Double Excitation Contribution : 5.7556 % ||T1||/||T2|| : 4.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.951436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.081394 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078214 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052738 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051984 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049304 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.098166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047982 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412557 11.226242 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.227396802846982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6967 % Double Excitation Contribution : 5.3033 % ||T1||/||T2|| : 4.2256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.965272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094366 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.138546 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052306 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047643 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.049964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194624 Printed all double excitations greater than 0.046058 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.608142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801531443 10.3444932670 2 0.5376176674 14.6293209065 3 0.6079294473 16.5426017641 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.259800482893482 @@ 2 2 -108.102335959718133 @@ 2 3 -108.032024179809099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0943 % Double Excitation Contribution (+/-): 0.1200 % / 0.7857 % ||T1||/||T2|| : 10.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.970976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026190 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049735 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.4968 % / 1.4691 % ||T1||/||T2|| : 7.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.968215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039889 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.041102 | | 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033747 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.050757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9975 % Double Excitation Contribution (+/-): 0.1519 % / 0.8506 % ||T1||/||T2|| : 9.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.931218 | | 2 1 | 3 5 | 63 | | -0.295027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036561 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036641 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.022979 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020025 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= 0.607929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380153 10.344487 2 0.537617 14.629301 3 0.607929 16.542599 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.032024285232993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0943 % Double Excitation Contribution (+/-): 0.1200 % / 0.7857 % ||T1||/||T2|| : 10.4602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.970976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026190 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049735 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.4968 % / 1.4691 % ||T1||/||T2|| : 7.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.968215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039889 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.041102 | | 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033747 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.050757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9975 % Double Excitation Contribution (+/-): 0.1519 % / 0.8506 % ||T1||/||T2|| : 9.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.931218 | | 2 1 | 3 5 | 63 | | -0.295027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036561 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036641 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.022979 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020025 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= 0.537617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380129 10.343825 2 0.537623 14.629464 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.102330704569766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0975 % Double Excitation Contribution (+/-): 0.1194 % / 0.7831 % ||T1||/||T2|| : 10.4785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.971002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026127 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049652 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0479 % Double Excitation Contribution (+/-): 0.4931 % / 1.4590 % ||T1||/||T2|| : 7.0870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.968306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039643 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.040954 | | 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033470 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.050425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027944 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380081 10.342525 Converged root to diff. 0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.259872809815789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1048 % Double Excitation Contribution (+/-): 0.1183 % / 0.7769 % ||T1||/||T2|| : 10.5216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.971048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025972 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049448 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018923 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.664009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125790177 11.2268461684 2 0.5426486658 14.7662213360 3 0.6634044631 18.0521537317 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.227374609420295 @@ 3 2 -108.097304961353885 @@ 3 3 -107.976549164061765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6277 % Double Excitation Contribution : 5.3723 % ||T1||/||T2|| : 4.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.964888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095300 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.139372 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052527 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047823 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1760 % Double Excitation Contribution : 5.8240 % ||T1||/||T2|| : 4.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.951053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.082271 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078711 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049493 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.053109 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.052172 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.099289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1726 % Double Excitation Contribution : 3.8274 % ||T1||/||T2|| : 5.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | -0.201060 | | 3 1 | 2 5 | 62 | | 0.945673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 3 3 | 31 72 | 7699 | -0.039518 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.048465 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.068604 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.048584 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.042950 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.039362 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.053765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039127 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= 0.663404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412579 11.226841 2 0.542648 14.766205 3 0.663405 18.052155 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.976549111454062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6277 % Double Excitation Contribution : 5.3723 % ||T1||/||T2|| : 4.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.964888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095300 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.139372 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052527 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047823 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1760 % Double Excitation Contribution : 5.8240 % ||T1||/||T2|| : 4.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.951053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.082271 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078711 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049493 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.053109 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.052172 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.099289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1726 % Double Excitation Contribution : 3.8274 % ||T1||/||T2|| : 5.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 47 | | -0.201060 | | 3 1 | 2 5 | 62 | | 0.945673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 3 3 | 31 72 | 7699 | -0.039518 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.048465 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.068604 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.048584 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.042950 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.039362 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.053765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039127 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= 0.542648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412566 11.226501 2 0.542675 14.766946 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.097278341705135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6626 % Double Excitation Contribution : 5.3374 % ||T1||/||T2|| : 4.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.965091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094828 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.138957 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052415 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047733 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.049995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2444 % Double Excitation Contribution : 5.7556 % ||T1||/||T2|| : 4.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.951436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.081394 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078214 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049304 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052738 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051984 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.098166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047982 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412557 11.226242 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.227396802846968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6967 % Double Excitation Contribution : 5.3033 % ||T1||/||T2|| : 4.2256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.965272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094366 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.138546 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052306 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047643 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.049964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194624 Printed all double excitations greater than 0.046058 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.608142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801531443 10.3444932670 2 0.5376176674 14.6293209065 3 0.6079294473 16.5426017641 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.259800482893482 @@ 3 2 -108.102335959718133 @@ 3 3 -108.032024179809071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0943 % Double Excitation Contribution (+/-): 0.1200 % / 0.7857 % ||T1||/||T2|| : 10.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.970976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026190 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049735 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.4968 % / 1.4691 % ||T1||/||T2|| : 7.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.968215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039889 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.041102 | | 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033747 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.050757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9975 % Double Excitation Contribution (+/-): 0.1519 % / 0.8506 % ||T1||/||T2|| : 9.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.931218 | | 3 1 | 3 5 | 63 | | -0.295027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036561 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036641 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.022979 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020025 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= 0.607929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380153 10.344487 2 0.537617 14.629301 3 0.607929 16.542599 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.032024285232978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0943 % Double Excitation Contribution (+/-): 0.1200 % / 0.7857 % ||T1||/||T2|| : 10.4602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.970976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026190 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049735 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.4968 % / 1.4691 % ||T1||/||T2|| : 7.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.968215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039889 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.041102 | | 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033747 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.050757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9975 % Double Excitation Contribution (+/-): 0.1519 % / 0.8506 % ||T1||/||T2|| : 9.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.931218 | | 3 1 | 3 5 | 63 | | -0.295027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036561 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036641 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.022979 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020025 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= 0.537617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380129 10.343825 2 0.537623 14.629464 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.102330704569766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0975 % Double Excitation Contribution (+/-): 0.1194 % / 0.7831 % ||T1||/||T2|| : 10.4785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.971002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026127 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049652 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0479 % Double Excitation Contribution (+/-): 0.4931 % / 1.4590 % ||T1||/||T2|| : 7.0870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.968306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039643 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.040954 | | 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033470 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.050425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027944 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380081 10.342525 Converged root to diff. 0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.259872809815789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1048 % Double Excitation Contribution (+/-): 0.1183 % / 0.7769 % ||T1||/||T2|| : 10.5216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.971048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025972 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049448 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018923 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.037770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8635154404 23.4974504201 2 0.9772597757 26.5925912290 3 1.0115425427 27.5254727743 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.776438186743519 @@ 4 2 -107.662693851466642 @@ 4 3 -107.628411084443101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3997 % Double Excitation Contribution : 11.6003 % ||T1||/||T2|| : 2.7605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.932890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.220667 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.072621 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.098573 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.072621 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.098573 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.068975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.188042 Printed all double excitations greater than 0.068118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.0665 % Double Excitation Contribution : 45.9335 % ||T1||/||T2|| : 1.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.711750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.292843 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.292843 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.414751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.147060 Printed all double excitations greater than 0.135548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2783 % Double Excitation Contribution : 42.7217 % ||T1||/||T2|| : 1.1579 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 | 46 | | 0.332022 | | 3 2 | 1 1 | 31 | | 0.332025 | | 4 1 | 1 4 | 19 | | -0.531631 | | 4 1 | 1 5 | 25 | | -0.243401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.557216 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.149664 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.149664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.151365 Printed all double excitations greater than 0.130724 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= 1.011543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863568 23.498883 2 0.977682 26.604071 3 1.011841 27.533605 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= 1.011841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863568 23.498868 2 0.977677 26.603947 3 1.011838 27.533517 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.628115463738794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4640 % Double Excitation Contribution : 11.5360 % ||T1||/||T2|| : 2.7692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.933220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.219571 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.072457 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.098335 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.072457 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.098335 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.069025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.188111 Printed all double excitations greater than 0.067929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8369 % Double Excitation Contribution : 45.1631 % ||T1||/||T2|| : 1.1019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.717402 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.289586 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.289586 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.410681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.148104 Printed all double excitations greater than 0.134407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.1526 % Double Excitation Contribution : 42.8474 % ||T1||/||T2|| : 1.1549 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 | 46 | | 0.335640 | | 3 2 | 1 1 | 31 | | 0.335642 | | 4 1 | 1 4 | 19 | | -0.526216 | | 4 1 | 1 5 | 25 | | -0.242501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.557589 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.150286 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.150286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.151199 Printed all double excitations greater than 0.130916 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= 0.977677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863635 23.500691 2 0.978199 26.618158 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= 0.978199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863634 23.500666 2 0.978192 26.617952 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.661761852331182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5447 % Double Excitation Contribution : 11.4553 % ||T1||/||T2|| : 2.7802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.933636 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.218196 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.072241 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.098035 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.072241 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.098035 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.069089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.188196 Printed all double excitations greater than 0.067691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8100 % Double Excitation Contribution : 44.1900 % ||T1||/||T2|| : 1.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.724499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.285463 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.285463 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.405405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.149412 Printed all double excitations greater than 0.132951 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863842 23.506327 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863841 23.506318 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.776112300621691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7945 % Double Excitation Contribution : 11.2055 % ||T1||/||T2|| : 2.8150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.934929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.213913 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.071552 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.097075 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.071552 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.097075 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.069287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.188462 Printed all double excitations greater than 0.066949 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.038401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8470634717 23.0497695786 2 0.9769617996 26.5844828871 3 1.0335267216 28.1236927128 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.792890155450650 @@ 4 2 -107.662991827557789 @@ 4 3 -107.606426905546016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0531 % Double Excitation Contribution (+/-): 0.1240 % / 0.8228 % ||T1||/||T2|| : 10.2281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.988598 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.030777 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.041535 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.020193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6891 % Double Excitation Contribution (+/-): 0.4174 % / 12.8935 % ||T1||/||T2|| : 2.5520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.922569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.211471 | | 3 2 1 1 | 1 3 5 4 | 61 48 | (-) 5137 | -0.073004 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.211469 | | 3 2 1 1 | 3 1 4 5 | 48 61 | (-) 6528 | 0.073004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.186214 Printed all double excitations greater than 0.072968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9024 % Double Excitation Contribution (+/-): 0.6554 % / 5.4422 % ||T1||/||T2|| : 3.9243 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 | 46 | | 0.647395 | | 3 2 | 1 1 | 31 | | 0.647383 | | 4 1 | 1 4 | 19 | | -0.252465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.117965 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.117970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193806 Printed all double excitations greater than 0.049387 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= 1.033527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847061 23.049695 2 0.977052 26.586929 3 1.033562 28.124653 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.606391623154892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0532 % Double Excitation Contribution (+/-): 0.1240 % / 0.8228 % ||T1||/||T2|| : 10.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.988598 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.030777 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.041535 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.020193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7768 % Double Excitation Contribution (+/-): 0.4164 % / 12.8067 % ||T1||/||T2|| : 2.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.923033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.210610 | | 3 2 1 1 | 1 3 5 4 | 61 48 | (-) 5137 | -0.072782 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.210609 | | 3 2 1 1 | 3 1 4 5 | 48 61 | (-) 6528 | 0.072782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.186308 Printed all double excitations greater than 0.072727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0115 % Double Excitation Contribution (+/-): 0.6512 % / 5.3373 % ||T1||/||T2|| : 3.9622 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 | 46 | | 0.648801 | | 3 2 | 1 1 | 31 | | 0.648773 | | 4 1 | 1 4 | 19 | | -0.247230 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.115959 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.115977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048943 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= 0.977052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847066 23.049844 2 0.978026 26.613443 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= 0.978026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847067 23.049859 2 0.978023 26.613366 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.661930392192374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0563 % Double Excitation Contribution (+/-): 0.1235 % / 0.8202 % ||T1||/||T2|| : 10.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.988613 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.030717 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.041480 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.020177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7176 % Double Excitation Contribution (+/-): 0.4061 % / 11.8763 % ||T1||/||T2|| : 2.6724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.927995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.201204 | | 3 2 1 1 | 1 3 5 4 | 61 48 | (-) 5137 | -0.070299 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.201203 | | 3 2 1 1 | 3 1 4 5 | 48 61 | (-) 6528 | 0.070299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.187315 Printed all double excitations greater than 0.070092 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.847067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847074 23.050069 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.792879146906230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0632 % Double Excitation Contribution (+/-): 0.1222 % / 0.8146 % ||T1||/||T2|| : 10.2831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.988640 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.030583 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.041370 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.020144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019358 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.2716434428 Total MP2 energy: -108.6200356159 Total CC2 energy: -108.6213685102 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4369838 | 11.89094 | 95906.866 | 97.29 | | ^1A1 | 2 | 0.5301423 | 14.42591 | 116352.791 | 96.63 | | ^1A1 | 3 | 0.5588434 | 15.20690 | 122651.948 | 97.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4102394 | 11.16318 | 90037.148 | 99.40 | | ^3A1 | 2 | 0.4751596 | 12.92975 | 104285.478 | 99.50 | | ^3A1 | 3 | 0.5072670 | 13.80344 | 111332.240 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4160448 | 11.32115 | 91311.277 | 96.82 | | ^1B1 | 2 | 0.5383047 | 14.64802 | 118144.224 | 95.82 | | ^1B1 | 3 | 0.6654148 | 18.10686 | 146041.661 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3807167 | 10.35983 | 83557.662 | 99.46 | | ^3B1 | 2 | 0.5338125 | 14.52578 | 117158.292 | 98.55 | | ^3B1 | 3 | 0.6098076 | 16.59371 | 133837.286 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4160448 | 11.32115 | 91311.277 | 96.82 | | ^1B2 | 2 | 0.5383047 | 14.64802 | 118144.224 | 95.82 | | ^1B2 | 3 | 0.6654148 | 18.10686 | 146041.661 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3807167 | 10.35983 | 83557.662 | 99.46 | | ^3B2 | 2 | 0.5338125 | 14.52578 | 117158.292 | 98.55 | | ^3B2 | 3 | 0.6098076 | 16.59371 | 133837.286 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8784048 | 23.90261 | 192787.574 | 97.09 | | ^1A2 | 2 | 1.0020222 | 27.26641 | 219918.450 | 96.22 | | ^1A2 | 3 | 1.0443364 | 28.41784 | 229205.352 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8511456 | 23.16085 | 186804.867 | 99.54 | | ^3A2 | 2 | 0.9994993 | 27.19776 | 219364.743 | 98.73 | | ^3A2 | 3 | 1.0381478 | 28.24944 | 227847.108 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.1843846712 2 ^1A1 -108.0912261817 3 ^1A1 -108.0625251124 1 ^3A1 -108.2111290756 2 ^3A1 -108.1462089043 3 ^3A1 -108.1141014954 1 ^1B1 -108.2053237140 2 ^1B1 -108.0830638132 3 ^1B1 -107.9559537376 1 ^3B1 -108.2406517841 2 ^3B1 -108.0875560475 3 ^3B1 -108.0115609593 1 ^1B2 -108.2053237140 2 ^1B2 -108.0830638132 3 ^1B2 -107.9559537376 1 ^3B2 -108.2406517841 2 ^3B2 -108.0875560475 3 ^3B2 -108.0115609593 1 ^1A2 -107.7429636825 2 ^1A2 -107.6193463165 3 ^1A2 -107.5770320765 1 ^3A2 -107.7702229006 2 ^3A2 -107.6218691900 3 ^3A2 -107.5832206886 Total SCF energy: -108.2716434428 Total RSTAR energy: -108.6213685102 Total CCSD energy: -108.6325029631 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4362800 | 11.87178 | 95752.402 | 96.39 | | ^1A1 | 2 | 0.5324396 | 14.48842 | 116856.985 | 96.42 | | ^1A1 | 3 | 0.5588118 | 15.20604 | 122645.019 | 96.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4103651 | 11.16660 | 90064.724 | 99.25 | | ^3A1 | 2 | 0.4747871 | 12.91961 | 104203.728 | 99.34 | | ^3A1 | 3 | 0.5113756 | 13.91524 | 112233.964 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4129687 | 11.23745 | 90636.152 | 95.49 | | ^1B1 | 2 | 0.5445964 | 14.81922 | 119525.092 | 95.72 | | ^1B1 | 3 | 0.6640088 | 18.06860 | 145733.081 | 96.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3793247 | 10.32195 | 83252.139 | 99.24 | | ^3B1 | 2 | 0.5392495 | 14.67373 | 118351.595 | 98.56 | | ^3B1 | 3 | 0.6081415 | 16.54837 | 133471.639 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4129687 | 11.23745 | 90636.152 | 95.49 | | ^1B2 | 2 | 0.5445964 | 14.81922 | 119525.092 | 95.72 | | ^1B2 | 3 | 0.6640088 | 18.06860 | 145733.081 | 96.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3793247 | 10.32195 | 83252.139 | 99.24 | | ^3B2 | 2 | 0.5392495 | 14.67373 | 118351.595 | 98.56 | | ^3B2 | 3 | 0.6081415 | 16.54837 | 133471.639 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8681513 | 23.62360 | 190537.185 | 93.13 | | ^1A2 | 2 | 0.9959743 | 27.10184 | 218591.099 | 91.49 | | ^1A2 | 3 | 1.0377703 | 28.23917 | 227764.255 | 83.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8470291 | 23.04883 | 185901.399 | 99.22 | | ^3A2 | 2 | 0.9939179 | 27.04588 | 218139.763 | 97.86 | | ^3A2 | 3 | 1.0384011 | 28.25633 | 227902.696 | 98.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.1962229134 2 ^1A1 -108.1000633591 3 ^1A1 -108.0736911337 1 ^3A1 -108.2221378814 2 ^3A1 -108.1577158386 3 ^3A1 -108.1211273899 1 ^1B1 -108.2195342640 2 ^1B1 -108.0879065660 3 ^1B1 -107.9684941832 1 ^3B1 -108.2531783058 2 ^3B1 -108.0932534139 3 ^3B1 -108.0243614234 1 ^1B2 -108.2195342640 2 ^1B2 -108.0879065660 3 ^1B2 -107.9684941832 1 ^3B2 -108.2531783058 2 ^3B2 -108.0932534139 3 ^3B2 -108.0243614234 1 ^1A2 -107.7643516622 2 ^1A2 -107.6365286216 3 ^1A2 -107.5947326477 1 ^3A2 -107.7854738573 2 ^3A2 -107.6385850615 3 ^3A2 -107.5941018638 Total SCF energy: -108.2716434428 Total RSTAR energy: -108.6325029631 Total CC3 energy: -108.6399536271 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4356818 | 11.85550 | 95621.103 | 95.60 | | ^1A1 | 2 | 0.5306451 | 14.43959 | 116463.141 | 95.55 | | ^1A1 | 3 | 0.5566956 | 15.14846 | 122180.564 | 95.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4107657 | 11.17750 | 90152.650 | 99.11 | | ^3A1 | 2 | 0.4757705 | 12.94637 | 104419.555 | 99.21 | | ^3A1 | 3 | 0.5108190 | 13.90009 | 112111.813 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4125568 | 11.22624 | 90545.756 | 94.70 | | ^1B1 | 2 | 0.5426753 | 14.76695 | 119103.457 | 94.24 | | ^1B1 | 3 | 0.6634045 | 18.05216 | 145600.460 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3800808 | 10.34253 | 83418.097 | 99.10 | | ^3B1 | 2 | 0.5376229 | 14.62946 | 117994.592 | 98.05 | | ^3B1 | 3 | 0.6079293 | 16.54260 | 133425.067 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4125568 | 11.22624 | 90545.756 | 94.70 | | ^1B2 | 2 | 0.5426753 | 14.76695 | 119103.457 | 94.24 | | ^1B2 | 3 | 0.6634045 | 18.05216 | 145600.460 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3800808 | 10.34253 | 83418.097 | 99.10 | | ^3B2 | 2 | 0.5376229 | 14.62946 | 117994.592 | 98.05 | | ^3B2 | 3 | 0.6079293 | 16.54260 | 133425.067 | 99.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8638413 | 23.50632 | 189591.255 | 88.79 | | ^1A2 | 2 | 0.9781918 | 26.61795 | 214688.277 | 55.81 | | ^1A2 | 3 | 1.0118382 | 27.53352 | 222072.806 | 57.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8470745 | 23.05007 | 185911.358 | 99.06 | | ^3A2 | 2 | 0.9780232 | 26.61337 | 214651.287 | 87.72 | | ^3A2 | 3 | 1.0335620 | 28.12465 | 226840.638 | 94.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.2042718226 2 ^1A1 -108.1093085072 3 ^1A1 -108.0832580107 1 ^3A1 -108.2291879275 2 ^3A1 -108.1641831234 3 ^3A1 -108.1291346155 1 ^1B1 -108.2273968028 2 ^1B1 -108.0972783417 3 ^1B1 -107.9765491115 1 ^3B1 -108.2598728098 2 ^3B1 -108.1023307046 3 ^3B1 -108.0320242852 1 ^1B2 -108.2273968028 2 ^1B2 -108.0972783417 3 ^1B2 -107.9765491115 1 ^3B2 -108.2598728098 2 ^3B2 -108.1023307046 3 ^3B2 -108.0320242852 1 ^1A2 -107.7761123006 2 ^1A2 -107.6617618523 3 ^1A2 -107.6281154637 1 ^3A2 -107.7928791469 2 ^3A2 -107.6619303922 3 ^3A2 -107.6063916232 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 22461.369 2252.529 Date and time (Linux) : Wed Oct 9 15:18:40 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 14 minutes 23 seconds Total wall time used in DALTON: 37 minutes 33 seconds Date and time (Linux) : Wed Oct 9 15:18:40 2019 Host name : nazare087.cluster