************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:41:52 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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 0.85729855 Isotope 1 6 : 0.00000000 0.00000000 -1.14270145 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 -1.1427014513 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.679736 0.000000 1.000000 0.000000 IC 7.679736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65806.82 MHz ( 2.195079 cm-1) @ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.69 seconds Total CPU time used in HERMIT: 0.73 seconds Total wall time used in HERMIT: 0.19 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.687481 -11.353976 -1.608898 -0.793453 -0.442615 -0.118477 Huckel EWMO eigenvalues for symmetry : 2 -0.731716 -0.291384 Huckel EWMO eigenvalues for symmetry : 3 -0.731716 -0.291384 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:52 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -112.434374210 2.63D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004250 @ MULPOP C 0.33; O -0.33; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.759604777 5.94D-01 -3.25D-01 5 1 1 0 Virial theorem: -V/T = 1.992181 @ MULPOP C 0.02; O -0.02; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.774599528 1.25D-01 -1.50D-02 5 1 1 0 Virial theorem: -V/T = 1.997954 @ MULPOP C -0.02; O 0.02; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.775906779 4.98D-02 -1.31D-03 5 1 1 0 Virial theorem: -V/T = 1.997127 @ MULPOP C -0.02; O 0.02; ----------------------------------------------------------------------------- @ 5 -112.776023577 1.79D-02 -1.17D-04 5 1 1 0 Virial theorem: -V/T = 1.997681 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 6 -112.776041164 2.73D-03 -1.76D-05 5 1 1 0 Virial theorem: -V/T = 1.997543 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 7 -112.776041617 2.80D-04 -4.53D-07 5 1 1 0 Virial theorem: -V/T = 1.997558 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 8 -112.776041624 6.40D-05 -6.71D-09 5 1 1 0 Virial theorem: -V/T = 1.997559 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 9 -112.776041624 8.35D-06 -3.57D-10 5 1 1 0 Virial theorem: -V/T = 1.997559 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 10 -112.776041624 1.12D-06 -8.53D-12 5 1 1 0 Virial theorem: -V/T = 1.997559 @ MULPOP C -0.03; O 0.03; ----------------------------------------------------------------------------- @ 11 -112.776041624 2.79D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.776041624135 2.79D-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 -20.66195438 -11.32832852 -1.57126122 -0.81029275 -0.54478465 0.26298071 0.32996521 0.64763226 0.81960070 0.88747003 1.06029602 1.24376305 1.60346563 1.78916920 2.30189880 2.74424688 2.90192807 3.17491022 3.26421213 3.44089294 4.08064505 5.01945097 5.57381764 6.03522757 6.75299198 2 B1 -0.67172842 0.16262017 0.42979333 0.78330397 1.08616307 1.87623857 2.22832695 2.92080544 3.28680191 3.36725810 3.85870144 4.31981353 5.52360788 6.97038797 7.03398220 7.67847708 3 B2 -0.67172842 0.16262017 0.42979333 0.78330397 1.08616307 1.87623857 2.22832695 2.92080544 3.28680191 3.36725810 3.85870144 4.31981353 5.52360788 6.97038797 7.03398220 7.67847708 4 A2 0.81960070 1.78916920 3.17491022 3.26421213 6.03522757 6.75299198 E(LUMO) : 0.16262017 au (symmetry 2) - E(HOMO) : -0.54478465 au (symmetry 1) ------------------------------------------ gap : 0.70740481 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.394 0.087 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.776041624135 @ Nuclear repulsion: 24.000000000000 @ Electronic energy: -136.776041624135 @ Final gradient norm: 0.000000279234 Date and time (Linux) : Wed Oct 9 14:41:53 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0008 0.9981 -0.0355 -0.0123 0.0115 -0.1108 -0.0025 2 C :s 0.0030 -0.0029 0.4074 0.4851 0.6569 -0.2516 0.3461 3 C :s 0.0002 0.0054 -0.0033 0.0096 -0.0110 0.3624 0.8027 4 C :s 0.0006 -0.0034 -0.1179 -0.1621 0.2323 -3.6301 -2.5271 5 C :pz 0.0012 0.0107 0.3914 0.2455 -0.7185 -0.1025 -0.2285 6 C :pz 0.0012 -0.0049 -0.0783 -0.0358 0.0833 -0.4248 -0.3131 7 C :pz 0.0005 -0.0032 -0.1217 -0.1082 0.1357 -1.7265 1.4402 8 C :dxx -0.0001 0.0000 -0.0079 -0.0034 0.0061 0.0420 0.1078 9 C :dyy -0.0001 0.0000 -0.0079 -0.0034 0.0061 0.0420 0.1078 10 C :dzz 0.0001 0.0018 0.0196 0.0125 -0.0128 0.0386 0.0666 11 C :dxx 0.0000 0.0015 -0.0110 0.0012 0.0030 0.3287 0.6074 12 C :dyy 0.0000 0.0015 -0.0110 0.0012 0.0030 0.3287 0.6074 13 C :dzz 0.0003 0.0022 0.0143 0.0130 -0.0130 0.1204 0.7019 14 C :fxxz 0.0000 0.0001 -0.0015 -0.0022 -0.0004 0.0111 0.0231 15 C :fyyz 0.0000 0.0001 -0.0015 -0.0022 -0.0004 0.0111 0.0231 16 C :fzzz -0.0001 0.0005 0.0050 0.0019 -0.0030 -0.0111 0.0243 17 O :s 0.9951 -0.0018 -0.0226 -0.0107 0.0043 0.0166 0.0160 18 O :s -0.0157 -0.0024 0.7737 -0.4930 -0.0810 0.3278 -0.0421 19 O :s 0.0066 0.0002 -0.0072 -0.0090 0.0026 -0.1999 0.0721 20 O :s -0.0039 -0.0006 -0.1289 -0.1222 -0.0183 3.3744 -1.4458 21 O :pz -0.0049 -0.0035 -0.2933 -0.7982 0.3370 0.0652 0.1135 22 O :pz 0.0047 0.0058 0.0776 0.0803 -0.0468 -0.1347 -0.1196 23 O :pz 0.0028 0.0018 0.0896 0.0897 -0.0156 -0.6460 0.3562 24 O :dxx 0.0011 0.0001 -0.0016 -0.0037 0.0016 -0.0206 0.0065 25 O :dyy 0.0011 0.0001 -0.0016 -0.0037 0.0016 -0.0206 0.0065 26 O :dzz 0.0015 0.0003 0.0080 0.0064 -0.0037 -0.0186 0.0026 27 O :dxx 0.0026 0.0000 -0.0068 -0.0120 0.0074 -0.1802 0.0498 28 O :dyy 0.0026 0.0000 -0.0068 -0.0120 0.0074 -0.1802 0.0498 29 O :dzz 0.0021 -0.0012 0.0031 0.0013 -0.0004 -0.1026 0.0985 Orbital 8 9 10 11 12 13 14 1 C :s 0.2704 0.0000 -0.0955 -0.2334 0.4456 -0.0686 0.0000 2 C :s 1.0883 0.0000 -0.1830 -0.9089 2.6322 -0.6560 0.0000 3 C :s 0.6085 -0.0000 0.3637 -0.5407 -1.8296 0.1439 -0.0000 4 C :s -1.2228 0.0000 -1.8306 -2.4269 2.2285 0.0135 -0.0000 5 C :pz -0.0174 0.0000 0.2874 -0.0948 -0.2358 -1.7223 -0.0000 6 C :pz 1.2250 -0.0000 0.5427 -0.9641 -1.0264 0.9940 0.0000 7 C :pz -0.2343 0.0000 -1.3591 -1.9477 -0.4412 -0.0377 0.0000 8 C :dxx 0.0480 0.0151 0.0553 -0.0435 -0.2243 -0.0321 0.0170 9 C :dyy 0.0480 -0.0151 0.0553 -0.0435 -0.2243 -0.0321 -0.0170 10 C :dzz 0.0776 -0.0000 0.0188 -0.1129 -0.2657 0.1538 -0.0000 11 C :dxx 0.3699 -0.4920 0.5762 -0.3677 -1.3893 0.3882 -0.2286 12 C :dyy 0.3699 0.4920 0.5762 -0.3677 -1.3893 0.3882 0.2286 13 C :dzz 0.5524 -0.0000 -0.4716 -0.4511 -1.8595 -0.8586 0.0000 14 C :fxxz -0.0505 -0.0116 -0.0353 0.0578 0.0199 -0.1186 0.0520 15 C :fyyz -0.0505 0.0116 -0.0353 0.0578 0.0199 -0.1186 -0.0520 16 C :fzzz -0.0631 0.0000 -0.1012 0.0020 -0.0100 -0.1157 0.0000 17 O :s 0.0314 -0.0000 0.0647 -0.1709 0.0672 0.1905 0.0000 18 O :s -0.0890 0.0000 -0.0868 -0.9264 0.1916 0.9464 -0.0000 19 O :s -0.2652 0.0000 -0.0083 -1.2380 0.0642 0.5241 -0.0000 20 O :s -0.4690 0.0000 1.7474 10.7217 2.3171 -1.0967 -0.0000 21 O :pz -0.2044 0.0000 0.4814 -0.1802 0.2093 -0.5024 0.0000 22 O :pz -0.6552 -0.0000 -0.4078 0.1325 -0.4007 -0.9937 -0.0000 23 O :pz 2.3143 -0.0000 0.1702 -2.2878 -1.2338 1.0738 -0.0000 24 O :dxx -0.0371 -0.0058 -0.0100 -0.1027 -0.0030 0.0435 -0.0053 25 O :dyy -0.0371 0.0058 -0.0100 -0.1027 -0.0030 0.0435 0.0053 26 O :dzz -0.0107 0.0000 0.0063 -0.1103 0.0134 0.0277 -0.0000 27 O :dxx -0.1884 -0.0390 -0.0299 -0.9496 0.0282 0.5052 0.5077 28 O :dyy -0.1884 0.0390 -0.0299 -0.9496 0.0282 0.5052 -0.5077 29 O :dzz -0.2658 0.0000 0.0385 -0.9934 0.1733 0.1196 0.0000 30 O :fxxz 0.0406 -0.0014 0.0044 -0.0121 0.0252 0.0283 -0.0012 31 O :fyyz 0.0406 0.0014 0.0044 -0.0121 0.0252 0.0283 0.0012 32 O :fzzz 0.0588 -0.0000 0.0188 -0.0276 0.0070 0.0726 -0.0000 Orbital 15 1 C :s 0.4845 2 C :s 2.0501 3 C :s 1.6690 4 C :s -0.4343 5 C :pz -1.5802 6 C :pz 6.1345 7 C :pz 1.1398 8 C :dxx 0.1970 9 C :dyy 0.1970 10 C :dzz 0.2706 11 C :dxx 0.5538 12 C :dyy 0.5538 13 C :dzz 1.6140 14 C :fxxz -0.1883 15 C :fyyz -0.1883 16 C :fzzz -0.1968 17 O :s 0.0267 18 O :s 0.2784 19 O :s -0.2479 20 O :s -6.0568 21 O :pz 1.0530 22 O :pz -0.3416 23 O :pz 2.6853 24 O :dxx -0.0219 25 O :dyy -0.0219 26 O :dzz -0.0249 27 O :dxx 0.0242 28 O :dyy 0.0242 29 O :dzz -0.9479 30 O :fxxz 0.0511 31 O :fyyz 0.0511 32 O :fzzz 0.1428 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4763 -0.6465 0.2673 0.3215 0.2115 4.5978 -0.2760 2 C :px 0.0469 0.2251 1.6523 -0.2471 0.0206 -7.1971 -0.8689 3 C :px 0.0892 -0.7383 -1.2674 -1.1158 0.4098 -0.6367 -0.3327 4 C :dxz -0.0319 0.0182 0.0155 -0.0187 0.0005 0.0196 0.1143 5 C :dxz -0.0408 -0.0174 -0.0172 -0.5181 1.5026 -0.2457 -1.2671 6 C :fxxx 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115 7 C :fxyy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115 8 C :fxzz -0.0085 -0.0201 -0.1114 -0.0484 0.0872 0.5002 -0.1175 9 O :px -0.7982 0.5296 -0.1006 -0.3044 -0.0927 0.0658 0.2118 10 O :px 0.0100 -0.1107 0.0805 -1.1219 -0.9185 0.1349 -0.0323 11 O :px 0.0301 0.4076 -0.1644 2.1553 -0.6471 0.1703 1.2576 12 O :dxz 0.0133 0.0073 -0.0169 0.0240 -0.0304 0.0050 0.0026 13 O :dxz 0.0308 -0.0040 -0.0343 -0.1481 0.1397 -0.0873 -1.5356 14 O :fxxx -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164 15 O :fxyy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164 16 O :fxzz -0.0056 0.0100 -0.0043 0.0943 0.0346 0.0235 0.0576 Orbital 8 9 10 11 1 C :px -0.0000 0.0430 0.0945 -1.0379 2 C :px 0.0000 -0.5210 -0.7642 6.5196 3 C :px 0.0000 0.1348 -0.3649 -0.4712 4 C :dxz -0.0000 -0.8799 0.0793 -0.1643 5 C :dxz 0.0000 0.8593 -0.5496 0.0258 6 C :fxxx -0.2028 0.0513 0.2088 -0.9390 7 C :fxyy 0.6083 0.0513 0.2088 -0.9390 8 C :fxzz -0.0000 0.4296 -0.5329 -0.9833 9 O :px -0.0000 1.9527 2.8273 0.6251 10 O :px 0.0000 -3.2966 -3.8885 -0.7886 11 O :px -0.0000 -0.5436 0.1622 -0.0870 12 O :dxz 0.0000 0.0418 0.0178 0.0337 13 O :dxz 0.0000 0.0064 -0.4307 -0.2261 14 O :fxxx -0.0102 0.2241 0.2851 0.0551 15 O :fxyy 0.0305 0.2241 0.2851 0.0551 16 O :fxzz 0.0000 0.1288 0.4168 0.0510 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4763 -0.6465 0.2673 0.3215 0.2115 4.5978 -0.2760 2 C :py 0.0469 0.2251 1.6523 -0.2471 0.0206 -7.1971 -0.8689 3 C :py 0.0892 -0.7383 -1.2674 -1.1158 0.4098 -0.6367 -0.3327 4 C :dyz -0.0319 0.0182 0.0155 -0.0187 0.0005 0.0196 0.1143 5 C :dyz -0.0408 -0.0174 -0.0172 -0.5181 1.5026 -0.2457 -1.2671 6 C :fxxy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115 7 C :fyyy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115 8 C :fyzz -0.0085 -0.0201 -0.1114 -0.0484 0.0872 0.5002 -0.1175 9 O :py -0.7982 0.5296 -0.1006 -0.3044 -0.0927 0.0658 0.2118 10 O :py 0.0100 -0.1107 0.0805 -1.1219 -0.9185 0.1349 -0.0323 11 O :py 0.0301 0.4076 -0.1644 2.1553 -0.6471 0.1703 1.2576 12 O :dyz 0.0133 0.0073 -0.0169 0.0240 -0.0304 0.0050 0.0026 13 O :dyz 0.0308 -0.0040 -0.0343 -0.1481 0.1397 -0.0873 -1.5356 14 O :fxxy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164 15 O :fyyy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164 16 O :fyzz -0.0056 0.0100 -0.0043 0.0943 0.0346 0.0235 0.0576 Orbital 8 9 10 11 1 C :py -0.0000 0.0430 0.0945 -1.0379 2 C :py 0.0000 -0.5210 -0.7642 6.5196 3 C :py -0.0000 0.1348 -0.3649 -0.4712 4 C :dyz -0.0000 -0.8799 0.0793 -0.1643 5 C :dyz -0.0000 0.8593 -0.5496 0.0258 6 C :fxxy 0.6083 0.0513 0.2088 -0.9390 7 C :fyyy -0.2028 0.0513 0.2088 -0.9390 8 C :fyzz 0.0000 0.4296 -0.5329 -0.9833 9 O :py 0.0000 1.9527 2.8273 0.6251 10 O :py -0.0000 -3.2966 -3.8885 -0.7886 11 O :py 0.0000 -0.5436 0.1622 -0.0870 12 O :dyz -0.0000 0.0418 0.0178 0.0337 13 O :dyz 0.0000 0.0064 -0.4307 -0.2261 14 O :fxxy 0.0305 0.2241 0.2851 0.0551 15 O :fyyy -0.0102 0.2241 0.2851 0.0551 16 O :fyzz 0.0000 0.1288 0.4168 0.0510 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0301 0.0339 0.7302 0.9078 0.2386 -0.0395 2 C :dxy -0.9841 -0.4571 -0.2339 -0.5854 0.0639 -0.1762 3 C :fxyz -0.0232 0.1040 0.8047 -0.7128 0.4723 -0.2111 4 O :dxy -0.0117 -0.0106 0.0252 0.0026 -0.2873 -1.1422 5 O :dxy -0.0780 1.0154 -0.4576 0.3696 -0.1075 0.7304 6 O :fxyz -0.0028 -0.0024 -0.0894 -0.0312 1.0513 -0.3221 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 14:41:53 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.1521477102938604 Iter. 1: Coupled cluster CC2 energy : -113.1518261690677178 Iter. 2: Coupled cluster CC2 energy : -113.1569090691404682 Iter. 3: Coupled cluster CC2 energy : -113.1582752604594475 Iter. 4: Coupled cluster CC2 energy : -113.1581154376168854 Iter. 5: Coupled cluster CC2 energy : -113.1580966109937378 Iter. 6: Coupled cluster CC2 energy : -113.1581028691561670 Iter. 7: Coupled cluster CC2 energy : -113.1581029721234302 Iter. 8: Coupled cluster CC2 energy : -113.1581028044924011 Iter. 9: Coupled cluster CC2 energy : -113.1581028015973374 CC2 energy converged to within 0.10D-07 is -113.158102801597 Final 2-norm of the CC vector function: 9.34374400D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7760416241 Total MP2 energy: -113.1521477103 Total CC2 energy: -113.1581028016 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4487425312 12.2109054279 2 0.5076056160 13.8126514454 3 0.5692240094 15.4893732204 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.709360270395081 @@ 1 2 -112.650497185550407 @@ 1 3 -112.588878792232791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9204 % Double Excitation Contribution : 3.0796 % ||T1||/||T2|| : 5.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.666850 | | 3 3 | 1 1 | 151 | | -0.666850 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.057054 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.057054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8948 % Double Excitation Contribution : 4.1052 % ||T1||/||T2|| : 4.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.920190 | | 2 2 | 1 1 | 136 | | -0.219746 | | 3 3 | 1 1 | 151 | | -0.219746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.054967 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.059487 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.055639 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.058001 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.055639 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.058001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3702 % Double Excitation Contribution : 3.6298 % ||T1||/||T2|| : 5.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.752708 | | 2 2 | 1 1 | 136 | | -0.388870 | | 3 3 | 1 1 | 151 | | -0.388870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.060090 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.040152 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.040152 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.040210 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.065987 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.040210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038104 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3755316378 10.2187356791 2 0.4082787306 11.1098294021 3 0.4812218271 13.0947120263 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.782571163800284 @@ 1 2 -112.749824071035690 @@ 1 3 -112.676880974539003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1937 % Double Excitation Contribution (+/-): 0.3701 % / 0.4362 % ||T1||/||T2|| : 11.0918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.659579 | | 2 2 | 2 1 | 137 | | -0.206984 | | 3 3 | 1 1 | 151 | | 0.659579 | | 3 3 | 2 1 | 152 | | -0.206984 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.037204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0906 % Double Excitation Contribution (+/-): 0.2058 % / 0.7037 % ||T1||/||T2|| : 10.4383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.666193 | | 3 3 | 1 1 | 151 | | -0.666193 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.044125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.3157 % / 0.7645 % ||T1||/||T2|| : 9.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.953645 | | 1 1 | 2 5 | 110 | | 0.221173 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025251 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.023786 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.024407 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026949 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.024407 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3491983419 9.5021702473 2 0.5443481838 14.8124675739 3 0.6147525016 16.7282665142 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.808904459682893 @@ 2 2 -112.613754617779207 @@ 2 3 -112.543350300031179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3346 % Double Excitation Contribution : 3.6654 % ||T1||/||T2|| : 5.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.935088 | | 2 1 | 2 5 | 62 | | -0.201937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.055824 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.045207 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.039028 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.042975 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.050338 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.056826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6228 % Double Excitation Contribution : 6.3772 % ||T1||/||T2|| : 3.8316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.912988 | | 2 1 | 2 4 | 47 | | -0.205919 | | 2 1 | 1 5 | 61 | | 0.195340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.101790 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.086561 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.058821 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.076176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193518 Printed all double excitations greater than 0.050506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7012 % Double Excitation Contribution : 3.2988 % ||T1||/||T2|| : 5.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.216557 | | 2 1 | 2 5 | 62 | | 0.931462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.039753 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076166 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.043907 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.040209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036325 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2601916379 7.0801746282 2 0.4893349483 13.3154812846 3 0.5916125617 16.0985967196 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.897911163655863 @@ 2 2 -112.668767853332511 @@ 2 3 -112.566490239907722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3359 % Double Excitation Contribution (+/-): 0.1740 % / 0.4902 % ||T1||/||T2|| : 12.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.942958 | | 2 1 | 2 5 | 62 | | -0.296920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.022160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2563 % Double Excitation Contribution (+/-): 0.5116 % / 1.2321 % ||T1||/||T2|| : 7.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.939558 | | 2 1 | 2 4 | 47 | | -0.277924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.040112 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.037838 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0647 % Double Excitation Contribution (+/-): 0.2619 % / 0.6734 % ||T1||/||T2|| : 10.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.335257 | | 2 1 | 1 5 | 61 | | 0.272139 | | 2 1 | 2 5 | 62 | | 0.885534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021247 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (+) 10037 | -0.020540 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019342 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3491983419 9.5021702473 2 0.5443481838 14.8124675739 3 0.6147525016 16.7282665142 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.808904459682907 @@ 3 2 -112.613754617779222 @@ 3 3 -112.543350300031193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3346 % Double Excitation Contribution : 3.6654 % ||T1||/||T2|| : 5.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.935088 | | 3 1 | 2 5 | 62 | | -0.201937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.045207 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.055824 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.039028 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.056826 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.050338 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.042975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6228 % Double Excitation Contribution : 6.3772 % ||T1||/||T2|| : 3.8316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.912988 | | 3 1 | 2 4 | 47 | | -0.205919 | | 3 1 | 1 5 | 61 | | 0.195340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.086561 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.101790 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.076176 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.058821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193518 Printed all double excitations greater than 0.050506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7012 % Double Excitation Contribution : 3.2988 % ||T1||/||T2|| : 5.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.216557 | | 3 1 | 2 5 | 62 | | 0.931462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.039753 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076166 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.043907 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.040209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036325 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2601916379 7.0801746282 2 0.4893349483 13.3154812846 3 0.5916125617 16.0985967196 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.897911163655877 @@ 3 2 -112.668767853332511 @@ 3 3 -112.566490239907736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3359 % Double Excitation Contribution (+/-): 0.1740 % / 0.4902 % ||T1||/||T2|| : 12.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.942958 | | 3 1 | 2 5 | 62 | | -0.296920 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.022160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2563 % Double Excitation Contribution (+/-): 0.5116 % / 1.2321 % ||T1||/||T2|| : 7.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.939558 | | 3 1 | 2 4 | 47 | | -0.277924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045675 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.040112 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.037838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0647 % Double Excitation Contribution (+/-): 0.2619 % / 0.6734 % ||T1||/||T2|| : 10.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.335257 | | 3 1 | 1 5 | 61 | | 0.272139 | | 3 1 | 2 5 | 62 | | 0.885534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | -0.020540 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022956 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019342 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4371652210 11.8958707915 2 0.4487425166 12.2109050302 3 0.7487915136 20.3756535687 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.720937580610993 @@ 4 2 -112.709360285010789 @@ 4 3 -112.409311288036406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6766 % Double Excitation Contribution : 3.3234 % ||T1||/||T2|| : 5.3935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663206 | | 3 2 | 1 1 | 31 | | -0.663188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.050635 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.050636 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.050636 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.050635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1104 % Double Excitation Contribution : 3.8896 % ||T1||/||T2|| : 4.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664055 | | 3 2 | 1 1 | 31 | | 0.664061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.054021 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.054020 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.059603 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.059604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.196072 Printed all double excitations greater than 0.039444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9106 % Double Excitation Contribution : 5.0894 % ||T1||/||T2|| : 4.3184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.662568 | | 3 2 | 2 1 | 32 | | 0.662605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.070397 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.070399 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.066926 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.066924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.194844 Printed all double excitations greater than 0.045119 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4082790917 11.1098392305 2 0.4360864427 11.8665157401 3 0.7436427696 20.2355491191 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.749823709848684 @@ 4 2 -112.722016358932279 @@ 4 3 -112.414460031978095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0906 % Double Excitation Contribution (+/-): 0.2058 % / 0.7037 % ||T1||/||T2|| : 10.4383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666193 | | 3 2 | 1 1 | 31 | | 0.666192 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.020675 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.020675 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.023448 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.023447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8624 % Double Excitation Contribution (+/-): 0.2374 % / 0.9002 % ||T1||/||T2|| : 9.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.670830 | | 3 2 | 1 1 | 31 | | 0.670842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022765 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.022765 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.028389 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.028389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4661 % Double Excitation Contribution (+/-): 0.3789 % / 1.1549 % ||T1||/||T2|| : 8.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.671800 | | 3 2 | 2 1 | 32 | | 0.671505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.033643 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.033625 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.031828 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.031846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024770 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1581028015973374 Iter. 1: Coupled cluster CCSD energy : -113.1492318764694858 Iter. 2: Coupled cluster CCSD energy : -113.1566426216932086 Iter. 3: Coupled cluster CCSD energy : -113.1579919808025068 Iter. 4: Coupled cluster CCSD energy : -113.1579996210930972 Iter. 5: Coupled cluster CCSD energy : -113.1580284176652356 Iter. 6: Coupled cluster CCSD energy : -113.1580186187614459 Iter. 7: Coupled cluster CCSD energy : -113.1580164469330470 Iter. 8: Coupled cluster CCSD energy : -113.1580158851429303 Iter. 9: Coupled cluster CCSD energy : -113.1580156253745599 Iter. 10: Coupled cluster CCSD energy : -113.1580155937846115 Iter. 11: Coupled cluster CCSD energy : -113.1580155617384236 Iter. 12: Coupled cluster CCSD energy : -113.1580155612980008 CCSD energy converged to within 0.10D-07 is -113.158015561298 Final 2-norm of the CC vector function: 7.63863708D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7760416241 Total RSTAR energy: -113.1581028016 Total CCSD energy: -113.1580155613 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4332591412 11.7895809539 2 0.5072171371 13.8020803945 3 0.5676304262 15.4460096158 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.724756420089307 @@ 1 2 -112.650798424235916 @@ 1 3 -112.590385135126610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7584 % Double Excitation Contribution : 5.2416 % ||T1||/||T2|| : 4.2518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656493 | | 3 3 | 1 1 | 151 | | -0.656493 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.073605 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.049109 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.073605 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.049109 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.048088 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.048088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9261 % Double Excitation Contribution : 6.0739 % ||T1||/||T2|| : 3.9324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.914499 | | 2 2 | 1 1 | 136 | | -0.209596 | | 3 3 | 1 1 | 151 | | -0.209596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.060157 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.070327 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.051178 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.069037 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.072779 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.069037 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.072779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3185 % Double Excitation Contribution : 5.6815 % ||T1||/||T2|| : 4.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.804803 | | 2 2 | 1 1 | 136 | | -0.326657 | | 3 3 | 1 1 | 151 | | -0.326657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.083639 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.068953 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.068953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047672 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3639279809 9.9029841125 2 0.3982548423 10.8370655281 3 0.4813200280 13.0973842102 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.794087580418221 @@ 1 2 -112.759760718969133 @@ 1 3 -112.676695533286775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0546 % Double Excitation Contribution (+/-): 0.3835 % / 0.5619 % ||T1||/||T2|| : 10.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.657944 | | 2 2 | 2 1 | 137 | | -0.208752 | | 3 3 | 1 1 | 151 | | 0.657944 | | 3 3 | 2 1 | 152 | | -0.208752 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.038057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.1642 % / 0.9456 % ||T1||/||T2|| : 9.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.663958 | | 2 2 | 2 1 | 137 | | -0.202202 | | 3 3 | 1 1 | 151 | | -0.663958 | | 3 3 | 2 1 | 152 | | 0.202202 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.050288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5200 % Double Excitation Contribution (+/-): 0.2646 % / 1.2155 % ||T1||/||T2|| : 8.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.955663 | | 1 1 | 2 5 | 110 | | 0.205953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029400 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.028245 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.033141 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.034898 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.033141 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.034898 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.025754 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.025754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3465499683 9.4301043351 2 0.5434672780 14.7884969059 3 0.6128746863 16.6771685620 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.811465593006318 @@ 2 2 -112.614548283347432 @@ 2 3 -112.545140874979310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6306 % Double Excitation Contribution : 5.3694 % ||T1||/||T2|| : 4.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929492 | | 2 1 | 2 5 | 62 | | -0.202020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060958 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.048461 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.053272 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.064001 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.089738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3442 % Double Excitation Contribution : 9.6558 % ||T1||/||T2|| : 3.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.895424 | | 2 1 | 2 4 | 47 | | -0.212453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.098283 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.072198 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.080602 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.149007 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.071224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.190099 Printed all double excitations greater than 0.062148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8061 % Double Excitation Contribution : 5.1939 % ||T1||/||T2|| : 4.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.224394 | | 2 1 | 2 5 | 62 | | 0.918216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118647 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.056965 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.057458 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.047338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.194737 Printed all double excitations greater than 0.045580 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588484203 7.0436238168 2 0.4910193667 13.3613166411 3 0.5888697517 16.0239610628 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.899167141001911 @@ 2 2 -112.666996194625668 @@ 2 3 -112.569145809608486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0795 % Double Excitation Contribution (+/-): 0.1540 % / 0.7664 % ||T1||/||T2|| : 10.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.940502 | | 2 1 | 2 5 | 62 | | -0.300110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.021013 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020341 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031561 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.019913 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.023175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1858 % Double Excitation Contribution (+/-): 0.3479 % / 1.4663 % ||T1||/||T2|| : 7.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.935617 | | 2 1 | 2 4 | 47 | | -0.283673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.038124 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.029276 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042944 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.033489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5524 % Double Excitation Contribution (+/-): 0.2276 % / 1.2200 % ||T1||/||T2|| : 8.2510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.299947 | | 2 1 | 1 5 | 61 | | 0.275480 | | 2 1 | 2 5 | 62 | | 0.896815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024960 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.030436 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024682 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.047366 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.025358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024063 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3465499683 9.4301043351 2 0.5434672780 14.7884969059 3 0.6128746863 16.6771685620 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.811465593006318 @@ 3 2 -112.614548283347446 @@ 3 3 -112.545140874979296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6306 % Double Excitation Contribution : 5.3694 % ||T1||/||T2|| : 4.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929492 | | 3 1 | 2 5 | 62 | | -0.202020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060958 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.048461 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.089738 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.064001 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.053272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3442 % Double Excitation Contribution : 9.6558 % ||T1||/||T2|| : 3.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.895424 | | 3 1 | 2 4 | 47 | | -0.212453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.072198 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.098283 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.149007 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.080602 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.071224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.190099 Printed all double excitations greater than 0.062148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8061 % Double Excitation Contribution : 5.1939 % ||T1||/||T2|| : 4.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.224394 | | 3 1 | 2 5 | 62 | | 0.918216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118647 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.056965 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.057458 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.047338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.194737 Printed all double excitations greater than 0.045580 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588484203 7.0436238168 2 0.4910193667 13.3613166411 3 0.5888697517 16.0239610628 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.899167141001911 @@ 3 2 -112.666996194625682 @@ 3 3 -112.569145809608472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0795 % Double Excitation Contribution (+/-): 0.1540 % / 0.7664 % ||T1||/||T2|| : 10.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.940502 | | 3 1 | 2 5 | 62 | | -0.300110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.021013 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020341 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.019913 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.031561 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.023175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1858 % Double Excitation Contribution (+/-): 0.3479 % / 1.4663 % ||T1||/||T2|| : 7.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.935617 | | 3 1 | 2 4 | 47 | | -0.283673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042944 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.038124 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.033489 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.029276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5524 % Double Excitation Contribution (+/-): 0.2276 % / 1.2200 % ||T1||/||T2|| : 8.2510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.299947 | | 3 1 | 1 5 | 61 | | 0.275480 | | 3 1 | 2 5 | 62 | | 0.896815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.047366 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.030436 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024682 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024960 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.025358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024063 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4277218172 11.6389027025 2 0.4332582074 11.7895555444 3 0.7416689844 20.1818396919 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.730293744110284 @@ 4 2 -112.724757353873159 @@ 4 3 -112.416346576867866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4573 % Double Excitation Contribution : 4.5427 % ||T1||/||T2|| : 4.5840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.656971 | | 3 2 | 1 1 | 31 | | -0.656971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.061069 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.061069 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.061069 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.061069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1743 % Double Excitation Contribution : 6.8257 % ||T1||/||T2|| : 3.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.650988 | | 3 2 | 1 1 | 31 | | 0.650988 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.095385 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068256 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.068256 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.077730 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.193054 Printed all double excitations greater than 0.052252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7791 % Double Excitation Contribution : 7.2209 % ||T1||/||T2|| : 3.5845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.650801 | | 3 2 | 2 1 | 32 | | 0.650807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.074597 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.074598 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.064147 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.064147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.192644 Printed all double excitations greater than 0.053744 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3982561802 10.8371019336 2 0.4211569763 11.4602642958 3 0.7362916915 20.0355161074 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.759759381091328 @@ 4 2 -112.736858584961780 @@ 4 3 -112.421723869819630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8903 % Double Excitation Contribution (+/-): 0.1641 % / 0.9456 % ||T1||/||T2|| : 9.4399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663950 | | 2 3 | 2 1 | 47 | | -0.202223 | | 3 2 | 1 1 | 31 | | 0.663951 | | 3 2 | 2 1 | 32 | | -0.202223 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.021581 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.021581 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.028715 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.028715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2113 % Double Excitation Contribution (+/-): 0.1838 % / 1.6048 % ||T1||/||T2|| : 7.4099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.666455 | | 3 2 | 1 1 | 31 | | 0.666455 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.049200 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.037062 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.037061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9244 % Double Excitation Contribution (+/-): 0.2584 % / 1.8172 % ||T1||/||T2|| : 6.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.198696 | | 2 3 | 2 1 | 47 | | 0.667867 | | 3 2 | 1 1 | 31 | | 0.198643 | | 3 2 | 2 1 | 32 | | 0.667671 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.030514 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.030518 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.030259 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.035970 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.035959 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.030268 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.032872 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.032882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028814 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1580155612980008 Iter. 1: Coupled cluster CC3 energy : -113.1748126087376676 Iter. 2: Coupled cluster CC3 energy : -113.1739670246067107 Iter. 3: Coupled cluster CC3 energy : -113.1744589481577066 Iter. 4: Coupled cluster CC3 energy : -113.1745935608083471 Iter. 5: Coupled cluster CC3 energy : -113.1745809571829398 Iter. 6: Coupled cluster CC3 energy : -113.1745837783779365 Iter. 7: Coupled cluster CC3 energy : -113.1745844809325092 Iter. 8: Coupled cluster CC3 energy : -113.1745844883162420 CC3 energy converged to within 0.10D-07 is -113.174584488316 Final 2-norm of the CC vector function: 3.11202974D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7760416241 Total RSTAR energy: -113.1580155613 Total CC3 energy: -113.1745844883 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.567630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4315623513 11.7434089517 2 0.4996815413 13.5970264036 3 0.5617842564 15.2869272453 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.743022137019480 @@ 1 2 -112.674902946992702 @@ 1 3 -112.612800231869102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5322 % Double Excitation Contribution : 6.4678 % ||T1||/||T2|| : 3.8028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.652800 | | 3 3 | 1 1 | 151 | | -0.652800 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083421 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055099 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.083421 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055099 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.060563 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.060563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.193424 Printed all double excitations greater than 0.050864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3679 % Double Excitation Contribution : 7.6321 % ||T1||/||T2|| : 3.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.914972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.070061 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076462 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.079646 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.083874 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.079646 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.083874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.055253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6464 % Double Excitation Contribution : 7.3536 % ||T1||/||T2|| : 3.5495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.817221 | | 2 2 | 1 1 | 136 | | -0.304983 | | 3 3 | 1 1 | 151 | | -0.304983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.090456 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.054636 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.054636 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.082638 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.082638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054235 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= 0.561784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431576 11.743776 2 0.499702 13.597577 3 0.561797 15.287277 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.612787392742774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5343 % Double Excitation Contribution : 6.4657 % ||T1||/||T2|| : 3.8035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.652808 | | 3 3 | 1 1 | 151 | | -0.652808 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083403 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055089 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.083403 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055089 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.060550 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.060550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.193426 Printed all double excitations greater than 0.050855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3680 % Double Excitation Contribution : 7.6320 % ||T1||/||T2|| : 3.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.914963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.070061 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076463 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.079645 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.083874 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.079645 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.083874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.192217 Printed all double excitations greater than 0.055252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6490 % Double Excitation Contribution : 7.3510 % ||T1||/||T2|| : 3.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.817210 | | 2 2 | 1 1 | 136 | | -0.305006 | | 3 3 | 1 1 | 151 | | -0.305006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.090445 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.054621 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.054621 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.082628 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.082628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054226 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= 0.499702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431719 11.747682 2 0.499972 13.604941 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= 0.499972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431719 11.747673 2 0.499972 13.604917 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.674612958552444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5682 % Double Excitation Contribution : 6.4318 % ||T1||/||T2|| : 3.8141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.652919 | | 3 3 | 1 1 | 151 | | -0.652919 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083105 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.054908 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.083105 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.054908 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.060208 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.060208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4099 % Double Excitation Contribution : 7.5901 % ||T1||/||T2|| : 3.4893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.914869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.069754 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076272 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.079375 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.083592 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.079375 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.083592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.192260 Printed all double excitations greater than 0.055100 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431873 11.751871 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431873 11.751866 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.742711348512373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6035 % Double Excitation Contribution : 6.3965 % ||T1||/||T2|| : 3.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.653039 | | 3 3 | 1 1 | 151 | | -0.653039 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.082817 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.054750 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.082817 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.054750 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.059801 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.059801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.193498 Printed all double excitations greater than 0.050582 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.481320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3665157649 9.9734012974 2 0.3995317956 10.8718131936 3 0.4738499559 12.8941132079 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.808068723428903 @@ 1 2 -112.775052692737134 @@ 1 3 -112.700734532415112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8521 % Double Excitation Contribution (+/-): 0.5033 % / 0.6446 % ||T1||/||T2|| : 9.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.658209 | | 2 2 | 2 1 | 137 | | -0.205699 | | 3 3 | 1 1 | 151 | | 0.658209 | | 3 3 | 2 1 | 152 | | -0.205699 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6380 % Double Excitation Contribution (+/-): 0.1876 % / 1.1744 % ||T1||/||T2|| : 8.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.663822 | | 2 2 | 2 1 | 137 | | -0.199114 | | 3 3 | 1 1 | 151 | | -0.663822 | | 3 3 | 2 1 | 152 | | 0.199114 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.059980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1573 % Double Excitation Contribution (+/-): 0.3194 % / 1.5233 % ||T1||/||T2|| : 7.2984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.955759 | | 1 1 | 2 5 | 110 | | 0.199879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032295 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.029782 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.037791 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.039725 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.037791 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.039725 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.031026 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.031026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027150 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= 0.473850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366507 9.973174 2 0.399526 10.871667 3 0.473869 12.894632 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.700715451879333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8521 % Double Excitation Contribution (+/-): 0.5033 % / 0.6446 % ||T1||/||T2|| : 9.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.658209 | | 2 2 | 2 1 | 137 | | -0.205698 | | 3 3 | 1 1 | 151 | | 0.658209 | | 3 3 | 2 1 | 152 | | -0.205698 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6380 % Double Excitation Contribution (+/-): 0.1876 % / 1.1744 % ||T1||/||T2|| : 8.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.663822 | | 2 2 | 2 1 | 137 | | -0.199114 | | 3 3 | 1 1 | 151 | | -0.663822 | | 3 3 | 2 1 | 152 | | 0.199114 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.059980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1573 % Double Excitation Contribution (+/-): 0.3194 % / 1.5233 % ||T1||/||T2|| : 7.2984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.955759 | | 1 1 | 2 5 | 110 | | 0.199880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032295 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.029782 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.037791 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.039725 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.037791 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.039725 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.031026 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.031026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027150 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= 0.399526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366531 9.973824 2 0.399596 10.873572 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.774988044982777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8588 % Double Excitation Contribution (+/-): 0.4984 % / 0.6428 % ||T1||/||T2|| : 9.3072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.658218 | | 2 2 | 2 1 | 137 | | -0.205765 | | 3 3 | 1 1 | 151 | | 0.658218 | | 3 3 | 2 1 | 152 | | -0.205765 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.045854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6463 % Double Excitation Contribution (+/-): 0.1869 % / 1.1668 % ||T1||/||T2|| : 8.5364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.663843 | | 2 2 | 2 1 | 137 | | -0.199179 | | 3 3 | 1 1 | 151 | | -0.663843 | | 3 3 | 2 1 | 152 | | 0.199179 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.059621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023270 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366543 9.974147 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.808041335260995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.4970 % / 0.6421 % ||T1||/||T2|| : 9.3163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.658224 | | 2 2 | 2 1 | 137 | | -0.205786 | | 3 3 | 1 1 | 151 | | 0.658224 | | 3 3 | 2 1 | 152 | | -0.205786 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.045756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021345 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.612875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3421791450 9.3111681841 2 0.5357500754 14.5785011427 3 0.6070376723 16.5183353308 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.832405343284037 @@ 2 2 -112.638834412898149 @@ 2 3 -112.567546816019004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2219 % Double Excitation Contribution : 6.7781 % ||T1||/||T2|| : 3.7086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071050 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056620 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.064099 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068540 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.107095 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193103 Printed all double excitations greater than 0.052069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5369 % Double Excitation Contribution : 15.4631 % ||T1||/||T2|| : 2.3382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.864404 | | 2 1 | 2 4 | 47 | | -0.213057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.131998 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.101295 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109056 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.199609 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.101261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.183888 Printed all double excitations greater than 0.078646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3105 % Double Excitation Contribution : 6.6895 % ||T1||/||T2|| : 3.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.924480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.142999 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060271 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.060603 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052064 | | 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | 0.052267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051728 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= 0.607038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342199 9.311719 2 0.535769 14.579024 3 0.607059 16.518906 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.567525834793827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2224 % Double Excitation Contribution : 6.7776 % ||T1||/||T2|| : 3.7087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071041 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056617 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.064098 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068541 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.107093 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.053054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5501 % Double Excitation Contribution : 15.4499 % ||T1||/||T2|| : 2.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.864474 | | 2 1 | 2 4 | 47 | | -0.213058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.131885 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.101188 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109005 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.199540 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.101236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.183902 Printed all double excitations greater than 0.078613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3130 % Double Excitation Contribution : 6.6870 % ||T1||/||T2|| : 3.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.924497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.142967 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060255 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.060596 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052053 | | 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | 0.052258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193197 Printed all double excitations greater than 0.051718 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= 0.535769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342460 9.318798 2 0.535998 14.585251 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= 0.535998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342459 9.318778 2 0.535998 14.585238 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.638586840922073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2571 % Double Excitation Contribution : 6.7429 % ||T1||/||T2|| : 3.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.070769 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056353 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.063894 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068446 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.106731 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.052805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193139 Printed all double excitations greater than 0.051934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7367 % Double Excitation Contribution : 15.2633 % ||T1||/||T2|| : 2.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.865447 | | 2 1 | 2 4 | 47 | | -0.212993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.130605 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100002 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.108157 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.198278 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.100576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.184105 Printed all double excitations greater than 0.078137 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343098 9.336161 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343096 9.336113 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.831488627008170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3386 % Double Excitation Contribution : 6.6614 % ||T1||/||T2|| : 3.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.926142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.070125 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.055767 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.063434 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068232 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.105900 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.052182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.193224 Printed all double excitations greater than 0.051619 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558565749 6.9622115627 2 0.4892197850 13.3123475319 3 0.5828719775 15.8607533250 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.918727913401128 @@ 2 2 -112.685364703348611 @@ 2 3 -112.591712510815540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8458 % Double Excitation Contribution (+/-): 0.1901 % / 0.9642 % ||T1||/||T2|| : 9.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.941796 | | 2 1 | 2 5 | 62 | | -0.293228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024299 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022068 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038814 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.029207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1950 % Double Excitation Contribution (+/-): 0.5412 % / 2.2638 % ||T1||/||T2|| : 5.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.930259 | | 2 1 | 2 4 | 47 | | -0.283049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.050692 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041057 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.058829 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.048347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9732 % Double Excitation Contribution (+/-): 0.2865 % / 1.7403 % ||T1||/||T2|| : 6.9526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.243943 | | 2 1 | 1 5 | 61 | | 0.274753 | | 2 1 | 2 5 | 62 | | 0.911822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029788 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032939 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.036506 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.061663 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.035082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028473 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= 0.582872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255873 6.962647 2 0.489223 13.312443 3 0.582883 15.861055 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.591701433932329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8458 % Double Excitation Contribution (+/-): 0.1901 % / 0.9642 % ||T1||/||T2|| : 9.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.941793 | | 2 1 | 2 5 | 62 | | -0.293238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024299 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022068 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038815 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.029207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1974 % Double Excitation Contribution (+/-): 0.5407 % / 2.2620 % ||T1||/||T2|| : 5.8890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.930272 | | 2 1 | 2 4 | 47 | | -0.283060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.050659 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041025 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.058788 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.048326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9732 % Double Excitation Contribution (+/-): 0.2865 % / 1.7403 % ||T1||/||T2|| : 6.9526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.243942 | | 2 1 | 1 5 | 61 | | 0.274757 | | 2 1 | 2 5 | 62 | | 0.911821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029788 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032939 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.036506 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.061663 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.035081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028473 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= 0.489223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256192 6.971346 2 0.489290 13.314267 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.685294157209782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8522 % Double Excitation Contribution (+/-): 0.1892 % / 0.9586 % ||T1||/||T2|| : 9.2804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.941761 | | 2 1 | 2 5 | 62 | | -0.293424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024186 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022012 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038633 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.029050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2455 % Double Excitation Contribution (+/-): 0.5303 % / 2.2242 % ||T1||/||T2|| : 5.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.930556 | | 2 1 | 2 4 | 47 | | -0.283034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.050000 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040357 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.057997 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.047716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197226 Printed all double excitations greater than 0.033193 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256888 6.990274 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256886 6.990237 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.917697990979093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8663 % Double Excitation Contribution (+/-): 0.1873 % / 0.9464 % ||T1||/||T2|| : 9.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.941663 | | 2 1 | 2 5 | 62 | | -0.293912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023963 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021902 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038257 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.028674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021295 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.612875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3421791450 9.3111681841 2 0.5357500754 14.5785011427 3 0.6070376723 16.5183353308 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.832405343284051 @@ 3 2 -112.638834412898163 @@ 3 3 -112.567546816018989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2219 % Double Excitation Contribution : 6.7781 % ||T1||/||T2|| : 3.7086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071050 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056620 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.107095 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068540 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.064099 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193103 Printed all double excitations greater than 0.052069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5369 % Double Excitation Contribution : 15.4631 % ||T1||/||T2|| : 2.3382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.864404 | | 3 1 | 2 4 | 47 | | -0.213057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.101295 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.131998 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.199609 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.109056 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.101261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.183888 Printed all double excitations greater than 0.078646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3105 % Double Excitation Contribution : 6.6895 % ||T1||/||T2|| : 3.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.924480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.142999 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060271 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.060603 | | 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | 0.052267 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051728 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= 0.607038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342199 9.311719 2 0.535769 14.579024 3 0.607059 16.518906 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.567525834793813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2224 % Double Excitation Contribution : 6.7776 % ||T1||/||T2|| : 3.7087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071041 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056617 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.107093 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068541 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.064098 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.053054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5501 % Double Excitation Contribution : 15.4499 % ||T1||/||T2|| : 2.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.864474 | | 3 1 | 2 4 | 47 | | -0.213058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.101188 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.131885 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.199540 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.109005 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.101236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.183902 Printed all double excitations greater than 0.078613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3130 % Double Excitation Contribution : 6.6870 % ||T1||/||T2|| : 3.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.924497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.142967 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060255 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.060596 | | 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | 0.052258 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193197 Printed all double excitations greater than 0.051718 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= 0.535769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342460 9.318798 2 0.535998 14.585251 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= 0.535998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342459 9.318778 2 0.535998 14.585238 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.638586840922088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2571 % Double Excitation Contribution : 6.7429 % ||T1||/||T2|| : 3.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.070769 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056353 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.106731 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068446 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.063894 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.052805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193139 Printed all double excitations greater than 0.051934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7367 % Double Excitation Contribution : 15.2633 % ||T1||/||T2|| : 2.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.865447 | | 3 1 | 2 4 | 47 | | -0.212993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100002 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.130605 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.198278 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.108157 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.100576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.184105 Printed all double excitations greater than 0.078137 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343098 9.336161 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343096 9.336113 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.831488627008170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3386 % Double Excitation Contribution : 6.6614 % ||T1||/||T2|| : 3.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.926142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.070125 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.055767 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.105900 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068232 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.063434 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.052182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.193224 Printed all double excitations greater than 0.051619 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558565749 6.9622115627 2 0.4892197850 13.3123475319 3 0.5828719775 15.8607533250 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.918727913401128 @@ 3 2 -112.685364703348625 @@ 3 3 -112.591712510815526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8458 % Double Excitation Contribution (+/-): 0.1901 % / 0.9642 % ||T1||/||T2|| : 9.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.941796 | | 3 1 | 2 5 | 62 | | -0.293228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024299 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022068 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038814 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.029207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1950 % Double Excitation Contribution (+/-): 0.5412 % / 2.2638 % ||T1||/||T2|| : 5.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.930259 | | 3 1 | 2 4 | 47 | | -0.283049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.058829 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.050692 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.048347 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9732 % Double Excitation Contribution (+/-): 0.2865 % / 1.7403 % ||T1||/||T2|| : 6.9526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.243943 | | 3 1 | 1 5 | 61 | | 0.274753 | | 3 1 | 2 5 | 62 | | 0.911822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036506 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061663 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032939 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.029788 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.035082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028473 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= 0.582872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255873 6.962647 2 0.489223 13.312443 3 0.582883 15.861055 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.591701433932315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8458 % Double Excitation Contribution (+/-): 0.1901 % / 0.9642 % ||T1||/||T2|| : 9.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.941793 | | 3 1 | 2 5 | 62 | | -0.293238 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024299 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022068 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038815 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.029207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1974 % Double Excitation Contribution (+/-): 0.5407 % / 2.2620 % ||T1||/||T2|| : 5.8890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.930272 | | 3 1 | 2 4 | 47 | | -0.283060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.058788 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.050659 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.048326 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9732 % Double Excitation Contribution (+/-): 0.2865 % / 1.7403 % ||T1||/||T2|| : 6.9526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.243942 | | 3 1 | 1 5 | 61 | | 0.274757 | | 3 1 | 2 5 | 62 | | 0.911821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036506 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061663 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032939 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.029788 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.035081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028473 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= 0.489223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256192 6.971346 2 0.489290 13.314267 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.685294157209796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8522 % Double Excitation Contribution (+/-): 0.1892 % / 0.9586 % ||T1||/||T2|| : 9.2804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.941761 | | 3 1 | 2 5 | 62 | | -0.293424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024186 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022012 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038633 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.029050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2455 % Double Excitation Contribution (+/-): 0.5303 % / 2.2242 % ||T1||/||T2|| : 5.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.930556 | | 3 1 | 2 4 | 47 | | -0.283034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.057997 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.050000 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.047716 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197226 Printed all double excitations greater than 0.033193 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256888 6.990274 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256886 6.990237 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.917697990979093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8663 % Double Excitation Contribution (+/-): 0.1873 % / 0.9464 % ||T1||/||T2|| : 9.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.941663 | | 3 1 | 2 5 | 62 | | -0.293912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023963 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021902 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038257 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.028674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021295 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.741669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4266146280 11.6087745529 2 0.4311216876 11.7314178839 3 0.6940900618 18.8871513493 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.747969860285593 @@ 4 2 -112.743462800666322 @@ 4 3 -112.480494426467359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2420 % Double Excitation Contribution : 5.7580 % ||T1||/||T2|| : 4.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.653255 | | 3 2 | 1 1 | 31 | | -0.653255 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.073579 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.073579 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073579 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.073579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.194157 Printed all double excitations greater than 0.047991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2628 % Double Excitation Contribution : 8.7372 % ||T1||/||T2|| : 3.2319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.644850 | | 3 2 | 1 1 | 31 | | 0.644850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.122014 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077688 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.077688 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.088971 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.088971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191063 Printed all double excitations greater than 0.059117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5177 % Double Excitation Contribution : 95.4823 % ||T1||/||T2|| : 0.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.077959 | | 3 2 | 1 1 | 31 | | 0.077959 | | 4 1 | 1 4 | 19 | | 0.045903 | | 4 1 | 1 5 | 25 | | -0.171254 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.260396 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.260396 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.791705 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.247975 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.247975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.042510 Printed all double excitations greater than 0.195430 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.694090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426694 11.610940 2 0.431247 11.734829 3 0.695549 18.926847 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426692 11.610879 2 0.431244 11.734735 3 0.695505 18.925650 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.479079619093653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2686 % Double Excitation Contribution : 5.7314 % ||T1||/||T2|| : 4.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.653340 | | 3 2 | 1 1 | 31 | | -0.653340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.073290 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.073290 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073290 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.073290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3078 % Double Excitation Contribution : 8.6922 % ||T1||/||T2|| : 3.2411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.645005 | | 3 2 | 1 1 | 31 | | 0.645005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.121375 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077473 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.077473 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.088696 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.088696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.191110 Printed all double excitations greater than 0.058965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5420 % Double Excitation Contribution : 95.4580 % ||T1||/||T2|| : 0.2181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.077589 | | 3 2 | 1 1 | 31 | | 0.077589 | | 4 1 | 1 4 | 19 | | 0.046060 | | 4 1 | 1 5 | 25 | | -0.172379 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.259964 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.259964 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.791464 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.248511 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.248511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.042624 Printed all double excitations greater than 0.195405 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= 0.431244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427113 11.622330 2 0.431873 11.751871 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= 0.431873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427112 11.622306 2 0.431872 11.751837 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.742712427889430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3973 % Double Excitation Contribution : 5.6027 % ||T1||/||T2|| : 4.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.653777 | | 3 2 | 1 1 | 31 | | -0.653777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.071902 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.071902 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.071902 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.071902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5256 % Double Excitation Contribution : 8.4744 % ||T1||/||T2|| : 3.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.645748 | | 3 2 | 1 1 | 31 | | 0.645748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.118258 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.076432 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.076432 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.087358 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.087358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191338 Printed all double excitations greater than 0.058222 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427118 11.622480 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.747466180583757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3973 % Double Excitation Contribution : 5.6027 % ||T1||/||T2|| : 4.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.653777 | | 3 2 | 1 1 | 31 | | -0.653777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.071902 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.071902 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.071902 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.071902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047340 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.736292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3993276455 10.8662579865 2 0.4191113777 11.4046007243 3 0.6565263792 17.8649915476 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.775256842847639 @@ 4 2 -112.755473110656951 @@ 4 3 -112.518058109144675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6075 % Double Excitation Contribution (+/-): 0.1896 % / 1.2029 % ||T1||/||T2|| : 8.4152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663748 | | 2 3 | 2 1 | 47 | | -0.198892 | | 3 2 | 1 1 | 31 | | 0.663748 | | 3 2 | 2 1 | 32 | | -0.198892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026307 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026307 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.035023 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.035023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6403 % Double Excitation Contribution (+/-): 0.2199 % / 2.1399 % ||T1||/||T2|| : 6.4326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.665157 | | 3 2 | 1 1 | 31 | | 0.665157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.064918 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.043411 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6394 % Double Excitation Contribution (+/-): 7.6189 % / 87.7416 % ||T1||/||T2|| : 0.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.141145 | | 2 3 | 2 1 | 47 | | 0.050401 | | 3 2 | 1 1 | 31 | | 0.141145 | | 3 2 | 2 1 | 32 | | -0.050401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.275606 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.232375 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.275607 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.725924 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.242158 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.242158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.043079 Printed all double excitations greater than 0.195305 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399389 10.867934 2 0.419310 11.410013 3 0.659089 17.934719 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399392 10.867996 2 0.419310 11.410014 3 0.659009 17.932545 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.515575581742681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6176 % Double Excitation Contribution (+/-): 0.1888 % / 1.1936 % ||T1||/||T2|| : 8.4463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663773 | | 2 3 | 2 1 | 47 | | -0.198968 | | 3 2 | 1 1 | 31 | | 0.663773 | | 3 2 | 2 1 | 32 | | -0.198968 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026097 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026097 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.034791 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6631 % Double Excitation Contribution (+/-): 0.2188 % / 2.1181 % ||T1||/||T2|| : 6.4647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.665226 | | 3 2 | 1 1 | 31 | | 0.665226 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.064286 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.043150 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.030574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5254 % Double Excitation Contribution (+/-): 7.5969 % / 87.8776 % ||T1||/||T2|| : 0.2177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.139518 | | 2 3 | 2 1 | 47 | | 0.049317 | | 3 2 | 1 1 | 31 | | 0.139518 | | 3 2 | 2 1 | 32 | | -0.049317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.275055 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.231994 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.275055 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.726519 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.243158 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.243158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.042546 Printed all double excitations greater than 0.195422 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= 0.419310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399580 10.873123 2 0.419846 11.424584 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= 0.419846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399580 10.873133 2 0.419846 11.424587 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.754738637443339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6444 % Double Excitation Contribution (+/-): 0.1871 % / 1.1686 % ||T1||/||T2|| : 8.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663835 | | 2 3 | 2 1 | 47 | | -0.199177 | | 3 2 | 1 1 | 31 | | 0.663835 | | 3 2 | 2 1 | 32 | | -0.199177 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025545 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025545 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.034154 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7223 % Double Excitation Contribution (+/-): 0.2162 % / 2.0616 % ||T1||/||T2|| : 6.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.665395 | | 3 2 | 1 1 | 31 | | 0.665395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.062623 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.042463 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.197709 Printed all double excitations greater than 0.030184 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399598 10.873626 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.774986058386304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6460 % Double Excitation Contribution (+/-): 0.1869 % / 1.1671 % ||T1||/||T2|| : 8.5357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663843 | | 2 3 | 2 1 | 47 | | -0.199179 | | 3 2 | 1 1 | 31 | | 0.663843 | | 3 2 | 2 1 | 32 | | -0.199179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025514 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025514 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.034119 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023272 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7760416241 Total MP2 energy: -113.1521477103 Total CC2 energy: -113.1581028016 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4487425 | 12.21091 | 98487.601 | 96.92 | | ^1A1 | 2 | 0.5076056 | 13.81265 | 111406.554 | 95.89 | | ^1A1 | 3 | 0.5692240 | 15.48937 | 124930.228 | 96.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3755316 | 10.21874 | 82419.667 | 99.19 | | ^3A1 | 2 | 0.4082787 | 11.10983 | 89606.823 | 99.09 | | ^3A1 | 3 | 0.4812218 | 13.09471 | 105615.982 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3491983 | 9.50217 | 76640.177 | 96.33 | | ^1B1 | 2 | 0.5443482 | 14.81247 | 119470.616 | 93.62 | | ^1B1 | 3 | 0.6147525 | 16.72827 | 134922.577 | 96.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2601916 | 7.08017 | 57105.463 | 99.34 | | ^3B1 | 2 | 0.4893349 | 13.31548 | 107396.606 | 98.26 | | ^3B1 | 3 | 0.5916126 | 16.09860 | 129843.948 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3491983 | 9.50217 | 76640.177 | 96.33 | | ^1B2 | 2 | 0.5443482 | 14.81247 | 119470.616 | 93.62 | | ^1B2 | 3 | 0.6147525 | 16.72827 | 134922.577 | 96.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2601916 | 7.08017 | 57105.463 | 99.34 | | ^3B2 | 2 | 0.4893349 | 13.31548 | 107396.606 | 98.26 | | ^3B2 | 3 | 0.5916126 | 16.09860 | 129843.948 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4371652 | 11.89587 | 95946.675 | 96.68 | | ^1A2 | 2 | 0.4487425 | 12.21091 | 98487.597 | 96.11 | | ^1A2 | 3 | 0.7487915 | 20.37565 | 164340.740 | 94.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4082791 | 11.10984 | 89606.902 | 99.09 | | ^3A2 | 2 | 0.4360864 | 11.86652 | 95709.910 | 98.86 | | ^3A2 | 3 | 0.7436428 | 20.23555 | 163210.721 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7093602704 2 ^1A1 -112.6504971856 3 ^1A1 -112.5888787922 1 ^3A1 -112.7825711638 2 ^3A1 -112.7498240710 3 ^3A1 -112.6768809745 1 ^1B1 -112.8089044597 2 ^1B1 -112.6137546178 3 ^1B1 -112.5433503000 1 ^3B1 -112.8979111637 2 ^3B1 -112.6687678533 3 ^3B1 -112.5664902399 1 ^1B2 -112.8089044597 2 ^1B2 -112.6137546178 3 ^1B2 -112.5433503000 1 ^3B2 -112.8979111637 2 ^3B2 -112.6687678533 3 ^3B2 -112.5664902399 1 ^1A2 -112.7209375806 2 ^1A2 -112.7093602850 3 ^1A2 -112.4093112880 1 ^3A2 -112.7498237098 2 ^3A2 -112.7220163589 3 ^3A2 -112.4144600320 Total SCF energy: -112.7760416241 Total RSTAR energy: -113.1581028016 Total CCSD energy: -113.1580155613 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4332591 | 11.78958 | 95089.389 | 94.76 | | ^1A1 | 2 | 0.5072171 | 13.80208 | 111321.293 | 93.93 | | ^1A1 | 3 | 0.5676304 | 15.44601 | 124580.477 | 94.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3639280 | 9.90298 | 79872.959 | 99.05 | | ^3A1 | 2 | 0.3982548 | 10.83707 | 87406.834 | 98.89 | | ^3A1 | 3 | 0.4813200 | 13.09738 | 105637.535 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3465500 | 9.43010 | 76058.926 | 94.63 | | ^1B1 | 2 | 0.5434673 | 14.78850 | 119277.279 | 90.34 | | ^1B1 | 3 | 0.6128747 | 16.67717 | 134510.445 | 94.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2588484 | 7.04362 | 56810.661 | 99.08 | | ^3B1 | 2 | 0.4910194 | 13.36132 | 107766.293 | 98.19 | | ^3B1 | 3 | 0.5888698 | 16.02396 | 129241.970 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3465500 | 9.43010 | 76058.926 | 94.63 | | ^1B2 | 2 | 0.5434673 | 14.78850 | 119277.279 | 90.34 | | ^1B2 | 3 | 0.6128747 | 16.67717 | 134510.445 | 94.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2588484 | 7.04362 | 56810.661 | 99.08 | | ^3B2 | 2 | 0.4910194 | 13.36132 | 107766.293 | 98.19 | | ^3B2 | 3 | 0.5888698 | 16.02396 | 129241.970 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4277218 | 11.63890 | 93874.087 | 95.46 | | ^1A2 | 2 | 0.4332582 | 11.78956 | 95089.184 | 93.17 | | ^1A2 | 3 | 0.7416690 | 20.18184 | 162777.525 | 92.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3982562 | 10.83710 | 87407.128 | 98.89 | | ^3A2 | 2 | 0.4211570 | 11.46026 | 92433.271 | 98.21 | | ^3A2 | 3 | 0.7362917 | 20.03552 | 161597.346 | 97.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7247564201 2 ^1A1 -112.6507984242 3 ^1A1 -112.5903851351 1 ^3A1 -112.7940875804 2 ^3A1 -112.7597607190 3 ^3A1 -112.6766955333 1 ^1B1 -112.8114655930 2 ^1B1 -112.6145482833 3 ^1B1 -112.5451408750 1 ^3B1 -112.8991671410 2 ^3B1 -112.6669961946 3 ^3B1 -112.5691458096 1 ^1B2 -112.8114655930 2 ^1B2 -112.6145482833 3 ^1B2 -112.5451408750 1 ^3B2 -112.8991671410 2 ^3B2 -112.6669961946 3 ^3B2 -112.5691458096 1 ^1A2 -112.7302937441 2 ^1A2 -112.7247573539 3 ^1A2 -112.4163465769 1 ^3A2 -112.7597593811 2 ^3A2 -112.7368585850 3 ^3A2 -112.4217238698 Total SCF energy: -112.7760416241 Total RSTAR energy: -113.1580155613 Total CC3 energy: -113.1745844883 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4318731 | 11.75187 | 94785.197 | 93.60 | | ^1A1 | 2 | 0.4999715 | 13.60492 | 109731.066 | 92.41 | | ^1A1 | 3 | 0.5617971 | 15.28728 | 123300.209 | 92.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3665432 | 9.97415 | 80446.923 | 98.86 | | ^3A1 | 2 | 0.3995964 | 10.87357 | 87701.281 | 98.65 | | ^3A1 | 3 | 0.4738690 | 12.89463 | 104002.231 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3430959 | 9.33611 | 75300.837 | 93.34 | | ^1B1 | 2 | 0.5359976 | 14.58524 | 117637.885 | 84.74 | | ^1B1 | 3 | 0.6070587 | 16.51891 | 133233.973 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2568865 | 6.99024 | 56380.069 | 98.87 | | ^3B1 | 2 | 0.4892903 | 13.31427 | 107386.814 | 97.25 | | ^3B1 | 3 | 0.5828831 | 15.86105 | 127928.042 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3430959 | 9.33611 | 75300.837 | 93.34 | | ^1B2 | 2 | 0.5359976 | 14.58524 | 117637.885 | 84.74 | | ^1B2 | 3 | 0.6070587 | 16.51891 | 133233.973 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2568865 | 6.99024 | 56380.069 | 98.87 | | ^3B2 | 2 | 0.4892903 | 13.31427 | 107386.814 | 97.25 | | ^3B2 | 3 | 0.5828831 | 15.86105 | 127928.042 | 97.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4271183 | 11.62248 | 93741.632 | 94.40 | | ^1A2 | 2 | 0.4318721 | 11.75184 | 94784.960 | 91.53 | | ^1A2 | 3 | 0.6955049 | 18.92565 | 152645.673 | 4.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3995984 | 10.87363 | 87701.717 | 98.65 | | ^3A2 | 2 | 0.4198459 | 11.42459 | 92145.513 | 97.72 | | ^3A2 | 3 | 0.6590089 | 17.93254 | 144635.736 | 4.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7427113485 2 ^1A1 -112.6746129586 3 ^1A1 -112.6127873927 1 ^3A1 -112.8080413353 2 ^3A1 -112.7749880450 3 ^3A1 -112.7007154519 1 ^1B1 -112.8314886270 2 ^1B1 -112.6385868409 3 ^1B1 -112.5675258348 1 ^3B1 -112.9176979910 2 ^3B1 -112.6852941572 3 ^3B1 -112.5917014339 1 ^1B2 -112.8314886270 2 ^1B2 -112.6385868409 3 ^1B2 -112.5675258348 1 ^3B2 -112.9176979910 2 ^3B2 -112.6852941572 3 ^3B2 -112.5917014339 1 ^1A2 -112.7474661806 2 ^1A2 -112.7427124279 3 ^1A2 -112.4790796191 1 ^3A2 -112.7749860584 2 ^3A2 -112.7547386374 3 ^3A2 -112.5155755817 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 26523.216 2660.461 Date and time (Linux) : Wed Oct 9 15:26:13 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 22 minutes 4 seconds Total wall time used in DALTON: 44 minutes 21 seconds Date and time (Linux) : Wed Oct 9 15:26:13 2019 Host name : nazare087.cluster