************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:04:29 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 0.61 seconds Total CPU time used in HERMIT: 0.65 seconds Total wall time used in HERMIT: 0.17 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 15:04:29 2019 Host name : nazare079.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 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 : 0.394 0.079 .-----------------------------------. | --- 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 15:04:29 2019 Host name : nazare079.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 : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:04:29 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.8486 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5936 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -108.5678632234071017 Iter. 1: Coupled cluster CC2 energy : -108.5678519011904228 Iter. 2: Coupled cluster CC2 energy : -108.5689728606740800 Iter. 3: Coupled cluster CC2 energy : -108.5690951994097446 Iter. 4: Coupled cluster CC2 energy : -108.5690608850565013 Iter. 5: Coupled cluster CC2 energy : -108.5690609028397091 Iter. 6: Coupled cluster CC2 energy : -108.5690628566839848 Iter. 7: Coupled cluster CC2 energy : -108.5690628204964554 Iter. 8: Coupled cluster CC2 energy : -108.5690627599411755 Iter. 9: Coupled cluster CC2 energy : -108.5690627655608722 CC2 energy converged to within 0.10D-07 is -108.569062765561 Final 2-norm of the CC vector function: 4.53488358D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.2716434428 Total MP2 energy: -108.5678632234 Total CC2 energy: -108.5690627656 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4371638336 11.8958330388 2 0.5308245850 14.4444717292 3 0.5590879361 15.2135566351 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.131898931960080 @@ 1 2 -108.038238180608062 @@ 1 3 -108.009974829507769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2859 % Double Excitation Contribution : 2.7141 % ||T1||/||T2|| : 5.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.982568 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.038020 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.058113 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.072858 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.041378 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.036283 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.036283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6689 % Double Excitation Contribution : 3.3311 % ||T1||/||T2|| : 5.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.827626 | | 1 1 | 2 3 | 56 | | -0.517718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.060761 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.065321 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.039461 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.047088 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.036941 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.036941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1870 % Double Excitation Contribution : 2.8130 % ||T1||/||T2|| : 5.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.532965 | | 1 1 | 2 3 | 56 | | 0.816193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.040092 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.039503 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.049981 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.078989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4102150524 11.1625194009 2 0.4750601247 12.9270435771 3 0.5079089775 13.8209063308 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.158847713113644 @@ 1 2 -108.094002640821799 @@ 1 3 -108.061153788045928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4041 % Double Excitation Contribution (+/-): 0.1426 % / 0.4533 % ||T1||/||T2|| : 12.9156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.921999 | | 1 1 | 2 3 | 56 | | -0.351660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.029458 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.019402 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.015919 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.015919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5038 % Double Excitation Contribution (+/-): 0.1065 % / 0.3898 % ||T1||/||T2|| : 14.1607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.359464 | | 1 1 | 2 3 | 56 | | 0.912146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033532 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.017825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7990 % Double Excitation Contribution (+/-): 0.3856 % / 0.8154 % ||T1||/||T2|| : 9.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.970719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.035172 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.024513 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.029256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021918 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4160856059 11.3222652856 2 0.5392420437 14.6735224338 3 0.6656907232 18.1143660345 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.152977159690920 @@ 2 2 -108.029820721843109 @@ 2 3 -107.903372042341175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8176 % Double Excitation Contribution : 3.1824 % ||T1||/||T2|| : 5.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.976159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.074267 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.100304 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.043217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8307 % Double Excitation Contribution : 4.1693 % ||T1||/||T2|| : 4.7943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.961333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.065553 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.049894 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049846 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.070671 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.068431 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.043243 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6527 % Double Excitation Contribution : 2.3473 % ||T1||/||T2|| : 6.4500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | -0.211671 | | 2 1 | 2 3 | 32 | | 0.950855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.041623 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.032348 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.038834 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.048211 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.036425 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.030681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030642 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3807164625 10.3598219362 2 0.5347372515 14.5509408022 3 0.6101214893 16.6022502589 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.188346303058523 @@ 2 2 -108.034325514052014 @@ 2 3 -107.958941276303108 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 : 99.4628 % Double Excitation Contribution (+/-): 0.1051 % / 0.4321 % ||T1||/||T2|| : 13.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.972386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016869 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5545 % Double Excitation Contribution (+/-): 0.4206 % / 1.0249 % ||T1||/||T2|| : 8.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.973381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.033044 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024589 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.033342 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.035621 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4089 % Double Excitation Contribution (+/-): 0.1322 % / 0.4588 % ||T1||/||T2|| : 12.9686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.932667 | | 2 1 | 3 3 | 33 | | -0.295161 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.024048 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.023924 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.017406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015376 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4160856059 11.3222652856 2 0.5392420437 14.6735224338 3 0.6656907232 18.1143660345 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.152977159690948 @@ 3 2 -108.029820721843137 @@ 3 3 -107.903372042341218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8176 % Double Excitation Contribution : 3.1824 % ||T1||/||T2|| : 5.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.976159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.074267 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.100304 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.043217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8307 % Double Excitation Contribution : 4.1693 % ||T1||/||T2|| : 4.7943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.961333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.065553 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.043243 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048259 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.049894 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049846 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.070671 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.068431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6527 % Double Excitation Contribution : 2.3473 % ||T1||/||T2|| : 6.4500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | -0.211671 | | 3 1 | 2 3 | 32 | | 0.950855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.032348 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.041623 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.038834 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.048211 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.036425 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.030681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030642 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3807164625 10.3598219362 2 0.5347372515 14.5509408022 3 0.6101214893 16.6022502589 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.188346303058566 @@ 3 2 -108.034325514052043 @@ 3 3 -107.958941276303136 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 : 99.4628 % Double Excitation Contribution (+/-): 0.1051 % / 0.4321 % ||T1||/||T2|| : 13.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.972386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016869 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.033799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5545 % Double Excitation Contribution (+/-): 0.4206 % / 1.0249 % ||T1||/||T2|| : 8.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.973381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.033044 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024306 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024589 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.033342 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.035621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4089 % Double Excitation Contribution (+/-): 0.1322 % / 0.4588 % ||T1||/||T2|| : 12.9686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.932667 | | 3 1 | 3 3 | 33 | | -0.295161 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.024048 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.023924 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.017406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015376 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8784016591 23.9025250352 2 1.0030238572 27.2936675503 3 1.0441317257 28.4122695528 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.690661106504848 @@ 4 2 -107.566038908352425 @@ 4 3 -107.524931039897211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0965 % Double Excitation Contribution : 2.9035 % ||T1||/||T2|| : 5.7828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.976575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.072472 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.051291 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.047248 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.036384 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | 0.046187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2339 % Double Excitation Contribution : 3.7661 % ||T1||/||T2|| : 5.0550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.967307 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 15 1 1 | 22 15 | 6778 | -0.057959 | | 3 1 2 1 | 6 15 1 1 | 24 15 | 6780 | 0.057873 | | 3 1 2 1 | 12 16 1 1 | 30 16 | 6834 | -0.048329 | | 2 1 3 1 | 12 16 1 1 | 45 16 | 6849 | -0.048329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7075 % Double Excitation Contribution : 4.2925 % ||T1||/||T2|| : 4.7219 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 | 34 | | 0.683223 | | 3 2 | 1 1 | 19 | | 0.683308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.042135 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.045136 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.055386 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.055394 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | 0.045127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041437 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8511718450 23.1615641035 2 1.0004414642 27.2233970633 3 1.0379496211 28.2440459291 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.717890920540725 @@ 4 2 -107.568621301311509 @@ 4 3 -107.531113144505738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5454 % Double Excitation Contribution (+/-): 0.0899 % / 0.3647 % ||T1||/||T2|| : 14.7985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.990792 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.017716 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.024002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7377 % Double Excitation Contribution (+/-): 0.3278 % / 0.9346 % ||T1||/||T2|| : 8.8441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.982631 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 15 1 1 | 22 15 | (-) 6778 | 0.028565 | | 3 1 2 1 | 6 15 1 1 | 24 15 | (-) 6780 | -0.029627 | | 3 1 2 1 | 12 16 1 1 | 30 16 | (-) 6834 | 0.024321 | | 2 1 3 1 | 12 16 1 1 | 45 16 | (-) 6849 | 0.024321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5628 % Double Excitation Contribution (+/-): 0.4732 % / 0.9640 % ||T1||/||T2|| : 8.2813 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 | 34 | | 0.686311 | | 3 2 | 1 1 | 19 | | 0.686311 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.027477 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.027477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023977 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -108.5690627655608722 Iter. 1: Coupled cluster CCSD energy : -108.5768776124878201 Iter. 2: Coupled cluster CCSD energy : -108.5802975052379793 Iter. 3: Coupled cluster CCSD energy : -108.5802634550222194 Iter. 4: Coupled cluster CCSD energy : -108.5802323857915468 Iter. 5: Coupled cluster CCSD energy : -108.5802354291381135 Iter. 6: Coupled cluster CCSD energy : -108.5802350543032588 Iter. 7: Coupled cluster CCSD energy : -108.5802350070976416 Iter. 8: Coupled cluster CCSD energy : -108.5802350541313075 Iter. 9: Coupled cluster CCSD energy : -108.5802350504768441 CCSD energy converged to within 0.10D-07 is -108.580235050477 Final 2-norm of the CC vector function: 4.74768855D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.2716434428 Total RSTAR energy: -108.5690627656 Total CCSD energy: -108.5802350505 +--------------------------------------------+ ! 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: 13665 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 0.4363031850 11.8724135993 2 0.5325633672 14.4917864006 3 0.5588280686 15.2064852826 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.143931865468261 @@ 1 2 -108.047671683291412 @@ 1 3 -108.021406981855890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3502 % Double Excitation Contribution : 3.6498 % ||T1||/||T2|| : 5.1380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.977857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.040127 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.063445 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.092845 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.048900 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196316 Printed all double excitations greater than 0.038209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3892 % Double Excitation Contribution : 3.6108 % ||T1||/||T2|| : 5.1667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.705867 | | 1 1 | 2 3 | 56 | | -0.671751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049673 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.060717 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.085139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0605 % Double Excitation Contribution : 3.9395 % ||T1||/||T2|| : 4.9380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.689553 | | 1 1 | 2 3 | 56 | | 0.680250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.047989 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.053278 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.062358 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.047568 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.090003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039696 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.4103002079 11.1648365984 2 0.4746660358 12.9163198710 3 0.5115251237 13.9193066750 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.169934842584851 @@ 1 2 -108.105569014697380 @@ 1 3 -108.068709926741761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2473 % Double Excitation Contribution (+/-): 0.1375 % / 0.6151 % ||T1||/||T2|| : 11.4831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.924823 | | 1 1 | 2 3 | 56 | | -0.341972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.035891 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.021399 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.018607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3316 % Double Excitation Contribution (+/-): 0.1015 % / 0.5669 % ||T1||/||T2|| : 12.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.347456 | | 1 1 | 2 3 | 56 | | 0.916360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.043213 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7971 % Double Excitation Contribution (+/-): 0.3532 % / 0.8497 % ||T1||/||T2|| : 9.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.969882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.032728 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.028371 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.033936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021935 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.4128547756 11.2343499207 2 0.5449295982 14.8282886641 3 0.6641236320 18.0717233129 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.167380274916454 @@ 2 2 -108.035305452271871 @@ 2 3 -107.916111418490971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4386 % Double Excitation Contribution : 4.5614 % ||T1||/||T2|| : 4.5742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.969180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084678 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.129525 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.049634 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.045398 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.048832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6886 % Double Excitation Contribution : 4.3114 % ||T1||/||T2|| : 4.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.959368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.076892 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.043929 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.046145 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064292 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.066531 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.043539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8008 % Double Excitation Contribution : 3.1992 % ||T1||/||T2|| : 5.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | -0.209863 | | 2 1 | 2 3 | 32 | | 0.946972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.048738 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.042890 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.062573 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.044642 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.040447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035773 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.3792969439 10.3211948709 2 0.5396007183 14.6832824668 3 0.6083612133 16.5543507133 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.200938106547241 @@ 2 2 -108.040634332133436 @@ 2 3 -107.971873837186706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2331 % Double Excitation Contribution (+/-): 0.0977 % / 0.6692 % ||T1||/||T2|| : 11.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.971507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.023584 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.046162 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.017813 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5528 % Double Excitation Contribution (+/-): 0.3605 % / 1.0867 % ||T1||/||T2|| : 8.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.971155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.039346 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.025296 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.031150 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.034735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1555 % Double Excitation Contribution (+/-): 0.1293 % / 0.7153 % ||T1||/||T2|| : 10.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.931946 | | 2 1 | 3 3 | 33 | | -0.294789 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.032171 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.033740 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.021340 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.020745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018380 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.4128547756 11.2343499207 2 0.5449295982 14.8282886641 3 0.6641236320 18.0717233129 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.167380274916425 @@ 3 2 -108.035305452271857 @@ 3 3 -107.916111418491084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4386 % Double Excitation Contribution : 4.5614 % ||T1||/||T2|| : 4.5742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.969180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084678 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.129525 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.049634 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.045398 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.048832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6886 % Double Excitation Contribution : 4.3114 % ||T1||/||T2|| : 4.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.959368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.076892 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.043539 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.043929 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.046145 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064292 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.066531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8008 % Double Excitation Contribution : 3.1992 % ||T1||/||T2|| : 5.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | -0.209863 | | 3 1 | 2 3 | 32 | | 0.946972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.048738 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.042890 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.062573 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.044642 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.040447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035773 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.3792969439 10.3211948709 2 0.5396007183 14.6832824668 3 0.6083612133 16.5543507133 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.200938106547227 @@ 3 2 -108.040634332133408 @@ 3 3 -107.971873837186763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2331 % Double Excitation Contribution (+/-): 0.0977 % / 0.6692 % ||T1||/||T2|| : 11.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.971507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.023584 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.046162 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.017813 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5528 % Double Excitation Contribution (+/-): 0.3605 % / 1.0867 % ||T1||/||T2|| : 8.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.971155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.039346 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.025296 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.031150 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.034735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1555 % Double Excitation Contribution (+/-): 0.1293 % / 0.7153 % ||T1||/||T2|| : 10.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.931946 | | 3 1 | 3 3 | 33 | | -0.294789 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.032171 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.033740 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.021340 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.020745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018380 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.8679338149 23.6176805062 2 0.9961584054 27.1068491041 3 1.0368183275 28.2132618667 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.712301235573420 @@ 4 2 -107.584076645048441 @@ 4 3 -107.543416722932506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0383 % Double Excitation Contribution : 6.9617 % ||T1||/||T2|| : 3.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.956152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137229 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.054086 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.073831 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.054086 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.073831 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.065636 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.070818 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | 0.057202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1801 % Double Excitation Contribution : 8.8199 % ||T1||/||T2|| : 3.2153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.944458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.097583 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.097583 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.111901 | | 3 1 2 1 | 6 15 1 1 | 24 15 | 6780 | 0.060681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.190977 Printed all double excitations greater than 0.059397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4570 % Double Excitation Contribution : 16.5430 % ||T1||/||T2|| : 2.2461 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 | 34 | | 0.630666 | | 3 2 | 1 1 | 19 | | 0.630728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.283010 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.090019 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.110750 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.090012 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.110745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.182710 Printed all double excitations greater than 0.081346 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.8469805690 23.0475136818 2 0.9941073885 27.0510380938 3 1.0376822670 28.2367708562 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.733254481462581 @@ 4 2 -107.586127662001871 @@ 4 3 -107.542552783439078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2140 % Double Excitation Contribution (+/-): 0.0985 % / 0.6875 % ||T1||/||T2|| : 11.2349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.989130 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.027501 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.038757 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.017977 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.019180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8050 % Double Excitation Contribution (+/-): 0.2880 % / 1.9070 % ||T1||/||T2|| : 6.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.978629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.050394 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.050394 | | 3 1 2 1 | 6 15 1 1 | 24 15 | (-) 6780 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1056 % Double Excitation Contribution (+/-): 0.4032 % / 1.4912 % ||T1||/||T2|| : 7.1962 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 | 34 | | 0.685363 | | 3 2 | 1 1 | 19 | | 0.685362 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.035108 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.029131 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.035108 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.029131 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.031562 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.031562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027528 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -108.5802350504768441 Iter. 1: Coupled cluster CC3 energy : -108.5870031938642626 Iter. 2: Coupled cluster CC3 energy : -108.5871379892725486 Iter. 3: Coupled cluster CC3 energy : -108.5872626755602823 Iter. 4: Coupled cluster CC3 energy : -108.5872772343649899 Iter. 5: Coupled cluster CC3 energy : -108.5872736273112196 Iter. 6: Coupled cluster CC3 energy : -108.5872736995094812 Iter. 7: Coupled cluster CC3 energy : -108.5872739016007529 Iter. 8: Coupled cluster CC3 energy : -108.5872738801854211 Iter. 9: Coupled cluster CC3 energy : -108.5872738821662438 CC3 energy converged to within 0.10D-07 is -108.587273882166 Final 2-norm of the CC vector function: 1.79782569D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.2716434428 Total RSTAR energy: -108.5802350505 Total CC3 energy: -108.5872738822 +--------------------------------------------+ ! 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: 13665 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= 0.558828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4358863621 11.8610712721 2 0.5308991379 14.4465004183 3 0.5569342441 15.1549516959 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.151387520025906 @@ 1 2 -108.056374744258576 @@ 1 3 -108.030339638065541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5439 % Double Excitation Contribution : 4.4561 % ||T1||/||T2|| : 4.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.973628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.052545 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072849 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.101658 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.051701 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048934 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042244 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195493 Printed all double excitations greater than 0.042219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5511 % Double Excitation Contribution : 4.4489 % ||T1||/||T2|| : 4.6344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.704515 | | 1 1 | 2 3 | 56 | | -0.666748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.062341 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.069490 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0955 % Double Excitation Contribution : 4.9045 % ||T1||/||T2|| : 4.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.655642 | | 1 1 | 2 3 | 56 | | 0.705808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058012 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.058559 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.079367 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.051265 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.099182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044292 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= 0.556934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435886 11.861049 2 0.530898 14.446461 3 0.556932 15.154884 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.030342115406285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5439 % Double Excitation Contribution : 4.4561 % ||T1||/||T2|| : 4.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.973628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.052545 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072849 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.101658 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.051701 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048934 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042244 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195493 Printed all double excitations greater than 0.042219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5510 % Double Excitation Contribution : 4.4490 % ||T1||/||T2|| : 4.6343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.704556 | | 1 1 | 2 3 | 56 | | -0.666703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.062345 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.069494 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0955 % Double Excitation Contribution : 4.9045 % ||T1||/||T2|| : 4.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.655620 | | 1 1 | 2 3 | 56 | | 0.705828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058010 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.058557 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.079366 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.051266 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.099185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044292 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= 0.530898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435891 11.861188 2 0.530909 14.446769 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.056364875683457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5512 % Double Excitation Contribution : 4.4488 % ||T1||/||T2|| : 4.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.973668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.052429 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072754 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.101578 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.051678 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048912 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042201 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5588 % Double Excitation Contribution : 4.4412 % ||T1||/||T2|| : 4.6386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.704653 | | 1 1 | 2 3 | 56 | | -0.666664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.062214 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | 0.069424 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042148 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435897 11.861358 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 -108.151376989827781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5772 % Double Excitation Contribution : 4.4228 % ||T1||/||T2|| : 4.6486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.973802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.051972 | | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072430 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.101283 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.051600 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048802 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042074 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042061 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.511525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4107975602 11.1783702422 2 0.4757350096 12.9454081275 3 0.5110151454 13.9054294593 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.176476322001122 @@ 1 2 -108.111538872597208 @@ 1 3 -108.076258736741096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1002 % Double Excitation Contribution (+/-): 0.1678 % / 0.7320 % ||T1||/||T2|| : 10.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.924570 | | 1 1 | 2 3 | 56 | | -0.339980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039840 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.023651 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.019643 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.019269 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.019269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2080 % Double Excitation Contribution (+/-): 0.1246 % / 0.6674 % ||T1||/||T2|| : 11.1922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.338481 | | 1 1 | 2 3 | 56 | | 0.919745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047821 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4076 % Double Excitation Contribution (+/-): 0.4837 % / 1.1087 % ||T1||/||T2|| : 7.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.968157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.038648 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.036806 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.043094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025238 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= 0.511015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410797 11.178357 2 0.475734 12.945394 3 0.511014 13.905389 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.076260216553848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1002 % Double Excitation Contribution (+/-): 0.1678 % / 0.7320 % ||T1||/||T2|| : 10.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.924571 | | 1 1 | 2 3 | 56 | | -0.339978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039840 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.023651 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.019643 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.019269 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.019269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2080 % Double Excitation Contribution (+/-): 0.1246 % / 0.6674 % ||T1||/||T2|| : 11.1922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.338479 | | 1 1 | 2 3 | 56 | | 0.919745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047821 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4076 % Double Excitation Contribution (+/-): 0.4837 % / 1.1087 % ||T1||/||T2|| : 7.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.968157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.038648 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.036806 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.043094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025238 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= 0.475734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410792 11.178215 2 0.475720 12.945007 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 -108.111553596110710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1016 % Double Excitation Contribution (+/-): 0.1675 % / 0.7309 % ||T1||/||T2|| : 10.5028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.924584 | | 1 1 | 2 3 | 56 | | -0.339966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039797 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.023631 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.019635 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.019250 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.019250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2093 % Double Excitation Contribution (+/-): 0.1243 % / 0.6665 % ||T1||/||T2|| : 11.2010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.338539 | | 1 1 | 2 3 | 56 | | 0.919729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047777 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017785 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410785 11.178031 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 -108.176488772165769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1043 % Double Excitation Contribution (+/-): 0.1669 % / 0.7288 % ||T1||/||T2|| : 10.5187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.924617 | | 1 1 | 2 3 | 56 | | -0.339917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039719 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.023591 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.019619 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.019215 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.019215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018928 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.664124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4126305605 11.2282487194 2 0.5430971159 14.7784242828 3 0.6636315974 18.0583343721 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.174643321632715 @@ 2 2 -108.044176766312816 @@ 2 3 -107.923642284716593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6051 % Double Excitation Contribution : 5.3949 % ||T1||/||T2|| : 4.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.964426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095580 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139652 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052645 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.048040 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1883 % Double Excitation Contribution : 5.8117 % ||T1||/||T2|| : 4.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.950868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.098795 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.053181 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052287 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.082533 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.078704 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1532 % Double Excitation Contribution : 3.8468 % ||T1||/||T2|| : 4.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | -0.208732 | | 2 1 | 2 3 | 32 | | 0.943943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 24 3 1 | 37 24 | 1831 | -0.039483 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.053819 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.039422 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.048869 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.069002 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.048617 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.043151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039227 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= 0.663632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412630 11.228244 2 0.543097 14.778411 3 0.663632 18.058335 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 -107.923642244271988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6051 % Double Excitation Contribution : 5.3949 % ||T1||/||T2|| : 4.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.964426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095580 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139652 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052645 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.048040 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1883 % Double Excitation Contribution : 5.8117 % ||T1||/||T2|| : 4.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.950868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.098795 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.053181 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052287 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.082533 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.078704 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1532 % Double Excitation Contribution : 3.8468 % ||T1||/||T2|| : 4.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | -0.208732 | | 2 1 | 2 3 | 32 | | 0.943943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 24 3 1 | 37 24 | 1831 | -0.039483 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.053819 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.039422 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.048869 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.069002 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.048617 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.043151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039227 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= 0.543097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412616 11.227865 2 0.543122 14.779103 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.044151808462331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6397 % Double Excitation Contribution : 5.3603 % ||T1||/||T2|| : 4.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.964629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095113 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139244 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052533 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.047952 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2558 % Double Excitation Contribution : 5.7442 % ||T1||/||T2|| : 4.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.951252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.097684 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052814 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052102 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.081656 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.078211 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194171 Printed all double excitations greater than 0.047934 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412606 11.227589 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 -108.174667579428359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6740 % Double Excitation Contribution : 5.3260 % ||T1||/||T2|| : 4.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.964812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094649 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138834 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052425 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.047862 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.608361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3802274831 10.3465161299 2 0.5380623838 14.6414222548 3 0.6082394181 16.5510364986 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.207046399064296 @@ 2 2 -108.049211498355433 @@ 2 3 -107.979034464026867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0909 % Double Excitation Contribution (+/-): 0.1194 % / 0.7897 % ||T1||/||T2|| : 10.4400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026396 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049914 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0394 % Double Excitation Contribution (+/-): 0.4942 % / 1.4664 % ||T1||/||T2|| : 7.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.968090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050517 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033566 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.039978 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.041114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9932 % Double Excitation Contribution (+/-): 0.1514 % / 0.8554 % ||T1||/||T2|| : 9.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.930900 | | 2 1 | 3 3 | 33 | | -0.295064 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.036763 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036890 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.023052 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020068 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= 0.608239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380227 10.346512 2 0.538062 14.641411 3 0.608239 16.551035 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 -107.979034524871679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0909 % Double Excitation Contribution (+/-): 0.1194 % / 0.7897 % ||T1||/||T2|| : 10.4400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026396 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049914 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0394 % Double Excitation Contribution (+/-): 0.4942 % / 1.4664 % ||T1||/||T2|| : 7.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.968090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050517 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033566 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.039978 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.041114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9932 % Double Excitation Contribution (+/-): 0.1514 % / 0.8554 % ||T1||/||T2|| : 9.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.930900 | | 2 1 | 3 3 | 33 | | -0.295064 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.036763 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036890 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.023052 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020068 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= 0.538062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380203 10.345850 2 0.538065 14.641485 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.049209198774037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0940 % Double Excitation Contribution (+/-): 0.1189 % / 0.7872 % ||T1||/||T2|| : 10.4581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026332 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049834 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0527 % Double Excitation Contribution (+/-): 0.4906 % / 1.4567 % ||T1||/||T2|| : 7.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.968180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050209 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033308 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.039729 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.040964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027909 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380155 10.344534 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 -108.207119234658734 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 : 99.1013 % Double Excitation Contribution (+/-): 0.1177 % / 0.7809 % ||T1||/||T2|| : 10.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026173 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049630 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018960 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.664124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4126305605 11.2282487194 2 0.5430971159 14.7784242828 3 0.6636315974 18.0583343721 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.174643321632743 @@ 3 2 -108.044176766312845 @@ 3 3 -107.923642284716664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6051 % Double Excitation Contribution : 5.3949 % ||T1||/||T2|| : 4.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.964426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095580 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139652 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052645 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.048040 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1883 % Double Excitation Contribution : 5.8117 % ||T1||/||T2|| : 4.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.950868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.098795 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049605 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.053181 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052287 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.082533 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.078704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1532 % Double Excitation Contribution : 3.8468 % ||T1||/||T2|| : 4.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | -0.208732 | | 3 1 | 2 3 | 32 | | 0.943943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 24 3 1 | 37 24 | 1831 | -0.039483 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.039422 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.053819 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.048869 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.069002 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.048617 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.043151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039227 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= 0.663632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412630 11.228244 2 0.543097 14.778411 3 0.663632 18.058335 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 -107.923642244272060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6051 % Double Excitation Contribution : 5.3949 % ||T1||/||T2|| : 4.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.964426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095580 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139652 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052645 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.048040 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1883 % Double Excitation Contribution : 5.8117 % ||T1||/||T2|| : 4.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.950868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.098795 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049605 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.053181 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052287 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.082533 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.078704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1532 % Double Excitation Contribution : 3.8468 % ||T1||/||T2|| : 4.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | -0.208732 | | 3 1 | 2 3 | 32 | | 0.943943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 24 3 1 | 37 24 | 1831 | -0.039483 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.039422 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.053819 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.048869 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.069002 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.048617 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.043151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039227 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= 0.543097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412616 11.227865 2 0.543122 14.779103 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.044151808462360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6397 % Double Excitation Contribution : 5.3603 % ||T1||/||T2|| : 4.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.964629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095113 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.139244 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052533 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.047952 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2558 % Double Excitation Contribution : 5.7442 % ||T1||/||T2|| : 4.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.951252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.097684 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049420 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052814 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052102 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.081656 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.078211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194171 Printed all double excitations greater than 0.047934 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412606 11.227589 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 -108.174667579428387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6740 % Double Excitation Contribution : 5.3260 % ||T1||/||T2|| : 4.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.964812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094649 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138834 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052425 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.047862 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.050184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046156 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.608361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3802274831 10.3465161299 2 0.5380623838 14.6414222548 3 0.6082394181 16.5510364986 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.207046399064325 @@ 3 2 -108.049211498355461 @@ 3 3 -107.979034464026896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0909 % Double Excitation Contribution (+/-): 0.1194 % / 0.7897 % ||T1||/||T2|| : 10.4400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026396 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049914 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0394 % Double Excitation Contribution (+/-): 0.4942 % / 1.4664 % ||T1||/||T2|| : 7.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.968090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050517 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033566 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.039978 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.041114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9932 % Double Excitation Contribution (+/-): 0.1514 % / 0.8554 % ||T1||/||T2|| : 9.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.930900 | | 3 1 | 3 3 | 33 | | -0.295064 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.036763 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036890 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.023052 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020068 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= 0.608239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380227 10.346512 2 0.538062 14.641411 3 0.608239 16.551035 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 -107.979034524871707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0909 % Double Excitation Contribution (+/-): 0.1194 % / 0.7897 % ||T1||/||T2|| : 10.4400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026396 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049914 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0394 % Double Excitation Contribution (+/-): 0.4942 % / 1.4664 % ||T1||/||T2|| : 7.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.968090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050517 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033566 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.039978 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.041114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9932 % Double Excitation Contribution (+/-): 0.1514 % / 0.8554 % ||T1||/||T2|| : 9.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.930900 | | 3 1 | 3 3 | 33 | | -0.295064 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.036763 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036890 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.023052 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020068 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= 0.538062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380203 10.345850 2 0.538065 14.641485 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.049209198774065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0940 % Double Excitation Contribution (+/-): 0.1189 % / 0.7872 % ||T1||/||T2|| : 10.4581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026332 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049834 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0527 % Double Excitation Contribution (+/-): 0.4906 % / 1.4567 % ||T1||/||T2|| : 7.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.968180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.050209 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033308 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.039729 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.040964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027909 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380155 10.344534 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 -108.207119234658762 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 : 99.1013 % Double Excitation Contribution (+/-): 0.1177 % / 0.7809 % ||T1||/||T2|| : 10.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026173 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.049630 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018960 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 1.036818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8635894397 23.4994640427 2 0.9778660662 26.6090892324 3 1.0120147289 27.5383216142 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.723684442490978 @@ 4 2 -107.609407815998452 @@ 4 3 -107.575259153269329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5207 % Double Excitation Contribution : 11.4793 % ||T1||/||T2|| : 2.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.933057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.218520 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.072249 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.097908 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.072249 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.097908 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.069522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.188171 Printed all double excitations greater than 0.067762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5510 % Double Excitation Contribution : 45.4490 % ||T1||/||T2|| : 1.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.715084 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.291148 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.291148 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.411714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.147717 Printed all double excitations greater than 0.134832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7477 % Double Excitation Contribution : 42.2523 % ||T1||/||T2|| : 1.1691 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 | 34 | | 0.342131 | | 3 2 | 1 1 | 19 | | 0.342144 | | 4 1 | 1 2 | 7 | | -0.523461 | | 4 1 | 1 3 | 13 | | -0.242371 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.553482 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.149437 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.149435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.151984 Printed all double excitations greater than 0.130003 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= 1.012015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863638 23.500772 2 0.978259 26.619770 3 1.012291 27.545830 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= 1.012291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863637 23.500758 2 0.978254 26.619657 3 1.012288 27.545751 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 -107.574986127198855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5795 % Double Excitation Contribution : 11.4205 % ||T1||/||T2|| : 2.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.933357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.217505 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.072099 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.097689 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.072100 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.097689 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.069567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.188233 Printed all double excitations greater than 0.067589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2714 % Double Excitation Contribution : 44.7286 % ||T1||/||T2|| : 1.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.720329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.288082 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.288081 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.407893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.148689 Printed all double excitations greater than 0.133759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6585 % Double Excitation Contribution : 42.3415 % ||T1||/||T2|| : 1.1669 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 | 34 | | 0.345579 | | 3 2 | 1 1 | 19 | | 0.345585 | | 4 1 | 1 2 | 7 | | -0.518405 | | 4 1 | 1 3 | 13 | | -0.241458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.553621 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.149980 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.149980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.151866 Printed all double excitations greater than 0.130141 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= 0.978254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863702 23.502536 2 0.978767 26.633604 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= 0.978767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863701 23.502512 2 0.978760 26.633406 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.608514207043783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6575 % Double Excitation Contribution : 11.3425 % ||T1||/||T2|| : 2.7958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.933758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.216165 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.071884 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.097393 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.071884 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.097393 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.188316 Printed all double excitations greater than 0.067357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.2307 % Double Excitation Contribution : 43.7693 % ||T1||/||T2|| : 1.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.727274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.283994 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.283994 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.402670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.149974 Printed all double excitations greater than 0.132317 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863905 23.508042 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863904 23.508033 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 -107.723369525522799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9006 % Double Excitation Contribution : 11.0994 % ||T1||/||T2|| : 2.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.935014 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.211952 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.071205 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.096453 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.071205 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.096453 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.067059 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.069817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.188574 Printed all double excitations greater than 0.066631 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 1.037682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8470966938 23.0506735966 2 0.9773871760 26.5960579668 3 1.0330510946 28.1107502448 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.740177188415700 @@ 4 2 -107.609886706211441 @@ 4 3 -107.554222787526470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0497 % Double Excitation Contribution (+/-): 0.1240 % / 0.8264 % ||T1||/||T2|| : 10.2092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.988279 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.030963 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.041727 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.020304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7314 % Double Excitation Contribution (+/-): 0.4154 % / 12.8532 % ||T1||/||T2|| : 2.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.922585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.211226 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.211221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.186259 Printed all double excitations greater than 0.072852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5278 % Double Excitation Contribution (+/-): 0.6321 % / 4.8401 % ||T1||/||T2|| : 4.1562 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 | 34 | | 0.654141 | | 3 2 | 1 1 | 19 | | 0.654132 | | 4 1 | 1 2 | 7 | | -0.228557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.106275 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.106274 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.048170 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.048171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194451 Printed all double excitations greater than 0.046786 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= 1.033051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847094 23.050605 2 0.977472 26.598369 3 1.033079 28.111508 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.554194923049096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0497 % Double Excitation Contribution (+/-): 0.1240 % / 0.8263 % ||T1||/||T2|| : 10.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.988279 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.030963 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.041727 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.020304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8139 % Double Excitation Contribution (+/-): 0.4146 % / 12.7715 % ||T1||/||T2|| : 2.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.923022 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.210416 | | 3 2 1 1 | 1 3 3 2 | 31 18 | (-) 1357 | -0.072626 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.210409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.186348 Printed all double excitations greater than 0.072625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6042 % Double Excitation Contribution (+/-): 0.6294 % / 4.7663 % ||T1||/||T2|| : 4.1872 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 | 34 | | 0.655127 | | 3 2 | 1 1 | 19 | | 0.655127 | | 4 1 | 1 2 | 7 | | -0.224375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.104726 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.104718 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.048266 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.048264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046458 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= 0.977472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847100 23.050772 2 0.978425 26.624308 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= 0.978425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847101 23.050786 2 0.978420 26.624176 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.608853405030288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0522 % Double Excitation Contribution (+/-): 0.1235 % / 0.8243 % ||T1||/||T2|| : 10.2229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.988293 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.030917 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.041685 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.020292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7325 % Double Excitation Contribution (+/-): 0.4044 % / 11.8631 % ||T1||/||T2|| : 2.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.927867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.201222 | | 3 2 1 1 | 1 3 3 2 | 31 18 | (-) 1357 | -0.070201 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.201211 | | 3 2 1 1 | 3 1 2 3 | 18 31 | (-) 2358 | 0.070199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.187331 Printed all double excitations greater than 0.070050 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.847101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847107 23.050960 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.740166663981768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0596 % Double Excitation Contribution (+/-): 0.1222 % / 0.8182 % ||T1||/||T2|| : 10.2634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.988321 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.030761 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.041559 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.020253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019395 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.2716434428 Total MP2 energy: -108.5678632234 Total CC2 energy: -108.5690627656 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4371638 | 11.89583 | 95946.370 | 97.29 | | ^1A1 | 2 | 0.5308246 | 14.44447 | 116502.529 | 96.67 | | ^1A1 | 3 | 0.5590879 | 15.21356 | 122705.618 | 97.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4102151 | 11.16252 | 90031.797 | 99.40 | | ^3A1 | 2 | 0.4750601 | 12.92704 | 104263.645 | 99.50 | | ^3A1 | 3 | 0.5079090 | 13.82091 | 111473.135 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4160856 | 11.32227 | 91320.234 | 96.82 | | ^1B1 | 2 | 0.5392420 | 14.67352 | 118349.948 | 95.83 | | ^1B1 | 3 | 0.6656907 | 18.11437 | 146102.225 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3807165 | 10.35982 | 83557.604 | 99.46 | | ^3B1 | 2 | 0.5347373 | 14.55094 | 117361.260 | 98.55 | | ^3B1 | 3 | 0.6101215 | 16.60225 | 133906.188 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4160856 | 11.32227 | 91320.234 | 96.82 | | ^1B2 | 2 | 0.5392420 | 14.67352 | 118349.948 | 95.83 | | ^1B2 | 3 | 0.6656907 | 18.11437 | 146102.225 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3807165 | 10.35982 | 83557.604 | 99.46 | | ^3B2 | 2 | 0.5347373 | 14.55094 | 117361.260 | 98.55 | | ^3B2 | 3 | 0.6101215 | 16.60225 | 133906.188 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8784017 | 23.90253 | 192786.879 | 97.10 | | ^1A2 | 2 | 1.0030239 | 27.29367 | 220138.289 | 96.23 | | ^1A2 | 3 | 1.0441317 | 28.41227 | 229160.423 | 95.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8511718 | 23.16156 | 186810.625 | 99.55 | | ^3A2 | 2 | 1.0004415 | 27.22340 | 219571.520 | 98.74 | | ^3A2 | 3 | 1.0379496 | 28.24405 | 227803.608 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.1318989320 2 ^1A1 -108.0382381806 3 ^1A1 -108.0099748295 1 ^3A1 -108.1588477131 2 ^3A1 -108.0940026408 3 ^3A1 -108.0611537880 1 ^1B1 -108.1529771597 2 ^1B1 -108.0298207218 3 ^1B1 -107.9033720423 1 ^3B1 -108.1883463031 2 ^3B1 -108.0343255141 3 ^3B1 -107.9589412763 1 ^1B2 -108.1529771597 2 ^1B2 -108.0298207218 3 ^1B2 -107.9033720423 1 ^3B2 -108.1883463031 2 ^3B2 -108.0343255141 3 ^3B2 -107.9589412763 1 ^1A2 -107.6906611065 2 ^1A2 -107.5660389084 3 ^1A2 -107.5249310399 1 ^3A2 -107.7178909205 2 ^3A2 -107.5686213013 3 ^3A2 -107.5311131445 Total SCF energy: -108.2716434428 Total RSTAR energy: -108.5690627656 Total CCSD energy: -108.5802350505 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4363032 | 11.87241 | 95757.480 | 96.35 | | ^1A1 | 2 | 0.5325634 | 14.49179 | 116884.148 | 96.39 | | ^1A1 | 3 | 0.5588281 | 15.20649 | 122648.583 | 96.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4103002 | 11.16484 | 90050.486 | 99.25 | | ^3A1 | 2 | 0.4746660 | 12.91632 | 104177.152 | 99.33 | | ^3A1 | 3 | 0.5115251 | 13.91931 | 112266.787 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4128548 | 11.23435 | 90611.149 | 95.44 | | ^1B1 | 2 | 0.5449296 | 14.82829 | 119598.222 | 95.69 | | ^1B1 | 3 | 0.6641236 | 18.07172 | 145758.288 | 96.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3792969 | 10.32119 | 83246.056 | 99.23 | | ^3B1 | 2 | 0.5396007 | 14.68328 | 118428.668 | 98.55 | | ^3B1 | 3 | 0.6083612 | 16.55435 | 133519.852 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4128548 | 11.23435 | 90611.149 | 95.44 | | ^1B2 | 2 | 0.5449296 | 14.82829 | 119598.222 | 95.69 | | ^1B2 | 3 | 0.6641236 | 18.07172 | 145758.288 | 96.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3792969 | 10.32119 | 83246.056 | 99.23 | | ^3B2 | 2 | 0.5396007 | 14.68328 | 118428.668 | 98.55 | | ^3B2 | 3 | 0.6083612 | 16.55435 | 133519.852 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8679338 | 23.61768 | 190489.452 | 93.04 | | ^1A2 | 2 | 0.9961584 | 27.10685 | 218631.497 | 91.18 | | ^1A2 | 3 | 1.0368183 | 28.21326 | 227555.318 | 83.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8469806 | 23.04751 | 185890.746 | 99.21 | | ^3A2 | 2 | 0.9941074 | 27.05104 | 218181.351 | 97.80 | | ^3A2 | 3 | 1.0376823 | 28.23677 | 227744.931 | 98.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.1439318655 2 ^1A1 -108.0476716833 3 ^1A1 -108.0214069819 1 ^3A1 -108.1699348426 2 ^3A1 -108.1055690147 3 ^3A1 -108.0687099267 1 ^1B1 -108.1673802749 2 ^1B1 -108.0353054523 3 ^1B1 -107.9161114185 1 ^3B1 -108.2009381065 2 ^3B1 -108.0406343321 3 ^3B1 -107.9718738372 1 ^1B2 -108.1673802749 2 ^1B2 -108.0353054523 3 ^1B2 -107.9161114185 1 ^3B2 -108.2009381065 2 ^3B2 -108.0406343321 3 ^3B2 -107.9718738372 1 ^1A2 -107.7123012356 2 ^1A2 -107.5840766450 3 ^1A2 -107.5434167229 1 ^3A2 -107.7332544815 2 ^3A2 -107.5861276620 3 ^3A2 -107.5425527834 Total SCF energy: -108.2716434428 Total RSTAR energy: -108.5802350505 Total CC3 energy: -108.5872738822 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4358969 | 11.86136 | 95668.309 | 95.58 | | ^1A1 | 2 | 0.5309090 | 14.44677 | 116521.057 | 95.56 | | ^1A1 | 3 | 0.5569318 | 15.15488 | 122232.393 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4107851 | 11.17803 | 90156.910 | 99.10 | | ^3A1 | 2 | 0.4757203 | 12.94501 | 104408.533 | 99.21 | | ^3A1 | 3 | 0.5110137 | 13.90539 | 112154.535 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4126063 | 11.22759 | 90556.615 | 94.67 | | ^1B1 | 2 | 0.5431221 | 14.77910 | 119201.516 | 94.26 | | ^1B1 | 3 | 0.6636316 | 18.05834 | 145650.308 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3801546 | 10.34453 | 83434.300 | 99.10 | | ^3B1 | 2 | 0.5380647 | 14.64148 | 118091.547 | 98.05 | | ^3B1 | 3 | 0.6082394 | 16.55103 | 133493.107 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4126063 | 11.22759 | 90556.615 | 94.67 | | ^1B2 | 2 | 0.5431221 | 14.77910 | 119201.516 | 94.26 | | ^1B2 | 3 | 0.6636316 | 18.05834 | 145650.308 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3801546 | 10.34453 | 83434.300 | 99.10 | | ^3B2 | 2 | 0.5380647 | 14.64148 | 118091.547 | 98.05 | | ^3B2 | 3 | 0.6082394 | 16.55103 | 133493.107 | 98.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8639044 | 23.50803 | 189605.088 | 88.90 | | ^1A2 | 2 | 0.9787597 | 26.63341 | 214812.917 | 56.23 | | ^1A2 | 3 | 1.0122878 | 27.54575 | 222171.480 | 57.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8471072 | 23.05096 | 185918.543 | 99.06 | | ^3A2 | 2 | 0.9784205 | 26.62418 | 214738.472 | 87.73 | | ^3A2 | 3 | 1.0330790 | 28.11151 | 226734.622 | 94.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.1513769898 2 ^1A1 -108.0563648757 3 ^1A1 -108.0303421154 1 ^3A1 -108.1764887722 2 ^3A1 -108.1115535961 3 ^3A1 -108.0762602166 1 ^1B1 -108.1746675794 2 ^1B1 -108.0441518085 3 ^1B1 -107.9236422443 1 ^3B1 -108.2071192347 2 ^3B1 -108.0492091988 3 ^3B1 -107.9790345249 1 ^1B2 -108.1746675794 2 ^1B2 -108.0441518085 3 ^1B2 -107.9236422443 1 ^3B2 -108.2071192347 2 ^3B2 -108.0492091988 3 ^3B2 -107.9790345249 1 ^1A2 -107.7233695255 2 ^1A2 -107.6085142070 3 ^1A2 -107.5749861272 1 ^3A2 -107.7401666640 2 ^3A2 -107.6088534050 3 ^3A2 -107.5541949230 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9668.971 1013.398 Date and time (Linux) : Wed Oct 9 15:21:23 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 41 minutes 10 seconds Total wall time used in DALTON: 16 minutes 54 seconds Date and time (Linux) : Wed Oct 9 15:21:23 2019 Host name : nazare079.cluster