************************************************************************ *************** 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 16:24:10 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 9 : 0.00000000 0.00000000 0.91720642 Isotope 1 5 : 0.00000000 0.00000000 -1.58279358 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5827935776 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.199063 0.000000 1.000000 0.000000 IC 12.199063 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41427.69 MHz ( 1.381879 cm-1) @ Nuclear repulsion energy : 18.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F 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 0.34088991 0.86645568 2.89018505 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 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384449 -7.702241 -1.716774 -0.800786 -0.399104 -0.181747 Huckel EWMO eigenvalues for symmetry : 2 -0.764906 -0.274994 Huckel EWMO eigenvalues for symmetry : 3 -0.764906 -0.274994 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:24:11 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.990067623 1.69D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995540 @ MULPOP B 0.50; F -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.138768443 3.88D-01 -1.49D-01 5 1 1 0 Virial theorem: -V/T = 2.003920 @ MULPOP B 0.17; F -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.149541063 1.68D-01 -1.08D-02 5 1 1 0 Virial theorem: -V/T = 1.999891 @ MULPOP B 0.19; F -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.151263490 6.29D-02 -1.72D-03 5 1 1 0 Virial theorem: -V/T = 2.002364 @ MULPOP B 0.17; F -0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.151538363 1.52D-02 -2.75D-04 5 1 1 0 Virial theorem: -V/T = 2.001660 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 6 -124.151572492 2.92D-03 -3.41D-05 5 1 1 0 Virial theorem: -V/T = 2.001685 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 7 -124.151573458 3.20D-04 -9.66D-07 5 1 1 0 Virial theorem: -V/T = 2.001701 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 8 -124.151573478 5.28D-05 -1.95D-08 5 1 1 0 Virial theorem: -V/T = 2.001699 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 9 -124.151573478 5.54D-06 -4.11D-10 5 1 1 0 Virial theorem: -V/T = 2.001699 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 10 -124.151573478 1.14D-06 -4.83D-12 5 1 1 0 Virial theorem: -V/T = 2.001699 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 11 -124.151573478 2.65D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.151573478181 2.65D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.36387262 -7.72289999 -1.66866552 -0.82817818 -0.41220166 0.16973576 0.21688063 0.49986638 0.53784761 0.73237503 0.78048189 1.02516275 1.13810402 1.77442099 1.82704054 2.01713943 2.02585719 2.49178215 2.52378067 2.89567125 3.19354453 3.63215349 4.61061793 5.55224786 6.59420215 2 B1 -0.72197965 0.08160334 0.30583580 0.65304877 0.99144248 1.17593404 1.89381315 1.90317095 2.16145827 2.44373710 3.21513621 4.21213231 7.33016688 7.54533994 9.07916532 9.41411373 3 B2 -0.72197965 0.08160334 0.30583580 0.65304877 0.99144248 1.17593404 1.89381315 1.90317095 2.16145827 2.44373710 3.21513621 4.21213231 7.33016688 7.54533994 9.07916532 9.41411373 4 A2 0.53784761 1.77442099 2.02585719 2.52378067 7.40953657 8.88943730 E(LUMO) : 0.08160334 au (symmetry 2) - E(HOMO) : -0.41220166 au (symmetry 1) ------------------------------------------ gap : 0.49380500 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.392 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.151573478181 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -142.151573478181 @ Final gradient norm: 0.000000265464 Date and time (Linux) : Wed Oct 9 16:24:11 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0007 0.9983 -0.0213 0.0224 -0.0048 -0.0004 -0.0200 2 B :s 0.0025 -0.0045 0.1559 -0.4015 -0.8050 0.0443 0.3181 3 B :s -0.0000 0.0033 -0.0032 -0.0099 0.0123 0.5818 0.9214 4 B :s -0.0012 -0.0031 -0.0440 0.1556 -0.1663 -2.8224 -3.7767 5 B :pz -0.0007 0.0128 0.1976 -0.3738 0.5407 -0.4429 0.0535 6 B :pz 0.0034 -0.0086 -0.0606 0.1104 -0.0464 0.5562 -0.7343 7 B :pz 0.0005 -0.0041 -0.0659 0.1496 -0.1032 -0.9551 0.8945 8 B :dxx -0.0000 0.0000 -0.0075 0.0091 -0.0063 0.0740 0.1352 9 B :dyy -0.0000 0.0000 -0.0075 0.0091 -0.0063 0.0740 0.1352 10 B :dzz 0.0001 0.0017 0.0147 -0.0230 0.0152 0.0883 0.0939 11 B :dxx 0.0001 0.0013 -0.0082 0.0040 0.0014 0.4395 0.7031 12 B :dyy 0.0001 0.0013 -0.0082 0.0040 0.0014 0.4395 0.7031 13 B :dzz 0.0009 0.0014 0.0048 -0.0105 0.0237 0.4227 0.6971 14 B :fxxz -0.0002 -0.0001 -0.0014 0.0001 -0.0016 -0.0432 0.0533 15 B :fyyz -0.0002 -0.0001 -0.0014 0.0001 -0.0016 -0.0432 0.0533 16 B :fzzz -0.0001 0.0004 0.0048 -0.0066 0.0008 -0.0437 0.0390 17 F :s 0.9947 0.0006 -0.0063 0.0019 0.0033 0.0186 -0.0040 18 F :s -0.0181 0.0041 0.9292 0.2262 0.0971 0.2767 -0.0826 19 F :s 0.0068 -0.0012 0.0042 -0.0024 0.0000 -0.0956 0.0357 20 F :s -0.0033 -0.0005 -0.0640 0.1415 0.0124 0.8018 -0.2387 21 F :pz -0.0020 -0.0032 -0.0891 0.8511 -0.2345 0.0068 0.1362 22 F :pz 0.0009 0.0050 -0.0071 -0.0073 0.0011 -0.0754 -0.0919 23 F :pz 0.0021 0.0007 0.0264 -0.0555 -0.0056 0.0443 -0.0122 24 F :dxx 0.0014 -0.0003 0.0005 0.0014 -0.0005 -0.0103 0.0042 25 F :dyy 0.0014 -0.0003 0.0005 0.0014 -0.0005 -0.0103 0.0042 27 F :dxx 0.0029 -0.0004 0.0032 0.0001 -0.0013 -0.0741 0.0223 28 F :dyy 0.0029 -0.0004 0.0032 0.0001 -0.0013 -0.0741 0.0223 29 F :dzz 0.0028 -0.0012 0.0101 -0.0156 0.0015 -0.0692 0.0395 Orbital 8 9 10 11 12 13 14 1 B :s 0.1035 -0.0000 0.1998 -0.4538 -0.0014 0.0023 0.0000 2 B :s 0.2504 -0.0000 0.8819 -2.7651 -0.3267 0.1376 -0.0000 3 B :s -0.2889 0.0000 1.0078 1.4033 0.5609 0.2046 0.0000 4 B :s 1.0925 -0.0000 -2.7331 -2.6466 -1.3961 0.2478 -0.0000 5 B :pz -0.2545 -0.0000 0.5620 -0.4245 1.2980 3.2492 -0.0000 6 B :pz -0.8972 0.0000 2.2993 1.1452 -2.5439 -4.1476 0.0000 7 B :pz 1.0012 0.0000 -0.5507 0.3694 -0.5375 -0.0578 0.0000 8 B :dxx -0.0475 0.0248 0.1501 0.1854 0.0254 0.0312 -0.0929 9 B :dyy -0.0475 -0.0248 0.1501 0.1854 0.0254 0.0312 0.0929 10 B :dzz -0.0096 -0.0000 0.1716 0.2330 0.1343 -0.0566 0.0000 11 B :dxx -0.4685 -0.5115 0.4013 1.1745 0.6060 -0.0163 0.0948 12 B :dyy -0.4685 0.5115 0.4013 1.1745 0.6060 -0.0163 -0.0948 13 B :dzz 0.3691 0.0000 1.6182 1.6155 -0.2821 0.3384 0.0000 14 B :fxxz 0.0532 -0.0111 -0.0695 -0.0645 0.2013 0.3193 -0.4015 15 B :fyyz 0.0532 0.0111 -0.0695 -0.0645 0.2013 0.3193 0.4015 16 B :fzzz 0.1200 -0.0000 -0.0036 -0.0165 0.1832 0.2860 -0.0000 17 F :s 0.0156 0.0000 0.0735 0.0284 0.0195 -0.0046 0.0000 18 F :s 0.1623 0.0000 -0.1561 0.1542 0.1140 0.1435 0.0000 19 F :s 0.0904 0.0000 -0.1470 0.1414 0.0226 0.6491 0.0000 20 F :s -1.3285 -0.0000 -2.2553 -1.9520 0.7102 -3.5044 -0.0000 21 F :pz -0.4363 0.0000 0.1289 -0.1672 -0.2065 0.4326 0.0000 22 F :pz 0.0712 0.0000 -0.1826 0.2172 -1.1658 -0.0015 -0.0000 23 F :pz 0.2092 0.0000 1.7662 0.1723 1.4343 -0.0675 0.0000 24 F :dxx 0.0073 -0.0024 -0.0257 0.0127 -0.0035 0.0580 -0.0004 25 F :dyy 0.0073 0.0024 -0.0257 0.0127 -0.0035 0.0580 0.0004 26 F :dzz 0.0060 0.0000 -0.0108 0.0073 0.0056 0.0575 -0.0000 27 F :dxx 0.0776 -0.0091 -0.0736 0.1296 0.0144 0.4393 -0.1971 28 F :dyy 0.0776 0.0091 -0.0736 0.1296 0.0144 0.4393 0.1971 29 F :dzz 0.0469 0.0000 -0.1303 0.0559 0.0405 0.5868 0.0000 30 F :fxxz -0.0004 0.0004 0.0097 -0.0192 0.0796 0.0124 0.0026 31 F :fyyz -0.0004 -0.0004 0.0097 -0.0192 0.0796 0.0124 -0.0026 32 F :fzzz -0.0034 -0.0000 0.0168 -0.0125 0.0773 -0.0004 -0.0000 Orbital 15 1 B :s 0.0399 2 B :s -0.1357 3 B :s -2.3192 4 B :s 2.3773 5 B :pz 3.2942 6 B :pz -8.3130 7 B :pz -1.0718 8 B :dxx -0.2892 9 B :dyy -0.2892 10 B :dzz -0.4443 11 B :dxx -0.7810 12 B :dyy -0.7810 13 B :dzz -2.3499 14 B :fxxz 0.1682 15 B :fyyz 0.1682 16 B :fzzz 0.2413 17 F :s -0.3784 18 F :s -1.5854 19 F :s -0.9695 20 F :s 11.3208 21 F :pz 0.1136 22 F :pz 0.1231 23 F :pz -3.3356 24 F :dxx -0.0443 25 F :dyy -0.0443 26 F :dzz -0.0661 27 F :dxx -0.7935 28 F :dyy -0.7935 29 F :dzz -0.7518 30 F :fxxz 0.0154 31 F :fyyz 0.0154 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2160 -0.7301 -0.2712 0.1366 -0.3485 4.6542 0.2745 2 B :px 0.0529 0.3401 -1.8169 0.0895 0.2438 -7.1570 -0.1454 3 B :px 0.0470 -0.5847 1.3523 0.0648 -0.3836 -0.6922 -0.0285 4 B :dxz -0.0297 0.0029 -0.0187 -0.0567 -0.0859 0.0241 -0.8580 5 B :dxz -0.0250 0.0015 0.0537 1.2810 -0.6968 -0.2649 0.6479 6 B :fxxx -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709 7 B :fxyy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709 8 B :fxzz -0.0130 -0.0238 0.1224 0.0272 -0.1257 0.5053 -0.1809 9 F :px -0.9224 0.3025 0.0939 -0.2866 -0.2138 -0.0135 0.3280 10 F :px -0.0094 -0.0588 0.0146 -0.1510 -1.2928 -0.1723 0.0906 11 F :px -0.0039 0.1387 0.0209 -0.3751 2.0647 0.4926 -0.5255 12 F :dxz 0.0038 0.0023 0.0043 -0.0114 0.0162 0.0020 0.0144 13 F :dxz 0.0181 0.0058 0.0250 0.0221 0.0088 -0.0035 0.3679 14 F :fxxx 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024 15 F :fxyy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024 16 F :fxzz -0.0018 0.0046 -0.0031 0.0102 0.0905 0.0119 -0.0006 Orbital 8 9 10 11 1 B :px -0.0000 -0.3587 -0.3235 0.0403 2 B :px 0.0000 0.2624 5.5580 -0.0389 3 B :px 0.0000 0.2302 -0.6049 -0.1784 4 B :dxz 0.0000 -0.6404 -0.0129 -0.6128 5 B :dxz -0.0000 0.7250 0.1687 -0.5043 6 B :fxxx 0.2041 -0.1170 -0.8727 0.0285 7 B :fxyy -0.6122 -0.1170 -0.8727 0.0285 8 B :fxzz -0.0000 0.6659 -0.7307 -0.6596 9 F :px -0.0000 0.0444 0.0492 0.7656 10 F :px 0.0000 -0.4194 0.0149 -1.0422 11 F :px 0.0000 -0.5286 -0.2907 0.8854 12 F :dxz -0.0000 -0.0242 0.0034 0.0026 13 F :dxz -0.0000 -0.0035 0.0517 -1.2898 14 F :fxxx 0.0013 0.0317 0.0003 0.0815 15 F :fxyy -0.0038 0.0317 0.0003 0.0815 16 F :fxzz 0.0000 0.0076 0.0037 0.0751 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2160 -0.7301 -0.2712 0.1366 -0.3485 4.6542 0.2745 2 B :py 0.0529 0.3401 -1.8169 0.0895 0.2438 -7.1570 -0.1454 3 B :py 0.0470 -0.5847 1.3523 0.0648 -0.3836 -0.6922 -0.0285 4 B :dyz -0.0297 0.0029 -0.0187 -0.0567 -0.0859 0.0241 -0.8580 5 B :dyz -0.0250 0.0015 0.0537 1.2810 -0.6968 -0.2649 0.6479 6 B :fxxy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709 7 B :fyyy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709 8 B :fyzz -0.0130 -0.0238 0.1224 0.0272 -0.1257 0.5053 -0.1809 9 F :py -0.9224 0.3025 0.0939 -0.2866 -0.2138 -0.0135 0.3280 10 F :py -0.0094 -0.0588 0.0146 -0.1510 -1.2928 -0.1723 0.0906 11 F :py -0.0039 0.1387 0.0209 -0.3751 2.0647 0.4926 -0.5255 12 F :dyz 0.0038 0.0023 0.0043 -0.0114 0.0162 0.0020 0.0144 13 F :dyz 0.0181 0.0058 0.0250 0.0221 0.0088 -0.0035 0.3679 14 F :fxxy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024 15 F :fyyy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024 16 F :fyzz -0.0018 0.0046 -0.0031 0.0102 0.0905 0.0119 -0.0006 Orbital 8 9 10 11 1 B :py -0.0000 -0.3587 -0.3235 0.0403 2 B :py 0.0000 0.2624 5.5580 -0.0389 3 B :py 0.0000 0.2302 -0.6049 -0.1784 4 B :dyz -0.0000 -0.6404 -0.0129 -0.6128 5 B :dyz 0.0000 0.7250 0.1687 -0.5043 6 B :fxxy -0.6122 -0.1170 -0.8727 0.0285 7 B :fyyy 0.2041 -0.1170 -0.8727 0.0285 8 B :fyzz -0.0000 0.6659 -0.7307 -0.6596 9 F :py -0.0000 0.0444 0.0492 0.7656 10 F :py 0.0000 -0.4194 0.0149 -1.0422 11 F :py -0.0000 -0.5286 -0.2907 0.8854 12 F :dyz 0.0000 -0.0242 0.0034 0.0026 13 F :dyz -0.0000 -0.0035 0.0517 -1.2898 14 F :fxxy -0.0038 0.0317 0.0003 0.0815 15 F :fyyy 0.0013 0.0317 0.0003 0.0815 16 F :fyzz 0.0000 0.0076 0.0037 0.0751 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0497 -0.1858 1.1796 -0.0803 0.0614 0.0147 2 B :dxy -1.0230 0.1896 -0.6040 -0.1175 0.0028 0.0610 3 B :fxyz -0.0222 -0.8031 -0.1677 -0.6413 0.1406 0.1165 4 F :dxy -0.0049 -0.0007 -0.0015 -0.0062 -0.0814 1.1647 5 F :dxy -0.0182 -0.3942 -0.0058 0.9811 -0.0065 -0.6287 6 F :fxyz 0.0007 0.0051 -0.0100 0.0065 1.0069 0.0872 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:24:11 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3639 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7229 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4784613298131575 Iter. 1: Coupled cluster CC2 energy : -124.4781809162686699 Iter. 2: Coupled cluster CC2 energy : -124.4827414179574276 Iter. 3: Coupled cluster CC2 energy : -124.4845121980934692 Iter. 4: Coupled cluster CC2 energy : -124.4844318529790570 Iter. 5: Coupled cluster CC2 energy : -124.4844313814577106 Iter. 6: Coupled cluster CC2 energy : -124.4844458811581092 Iter. 7: Coupled cluster CC2 energy : -124.4844468914710944 Iter. 8: Coupled cluster CC2 energy : -124.4844464271227196 Iter. 9: Coupled cluster CC2 energy : -124.4844464260730064 CC2 energy converged to within 0.10D-07 is -124.484446426073 Final 2-norm of the CC vector function: 3.10713100D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1515734782 Total MP2 energy: -124.4784613298 Total CC2 energy: -124.4844464261 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3581226475 9.7450129565 2 0.4099801541 11.1561274925 3 0.4145460529 11.2803719186 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.126323778532935 @@ 1 2 -124.074466271941901 @@ 1 3 -124.069900373158958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0465 % Double Excitation Contribution : 2.9535 % ||T1||/||T2|| : 5.7322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.923567 | | 1 1 | 2 3 | 56 | | -0.232060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.060884 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050333 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.035852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1385 % Double Excitation Contribution : 5.8615 % ||T1||/||T2|| : 4.0076 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 | 82 | | 0.649784 | | 2 2 | 2 1 | 83 | | 0.211319 | | 3 3 | 1 1 | 97 | | -0.649786 | | 3 3 | 2 1 | 98 | | -0.211324 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.078731 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054392 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.078733 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9777 % Double Excitation Contribution : 3.0223 % ||T1||/||T2|| : 5.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.925283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.038695 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.072256 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.055512 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.055515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034769 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3143189532 8.5530537988 2 0.3644166819 9.9162823447 3 0.3877424896 10.5510098591 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.170127472917230 @@ 1 2 -124.120029744135763 @@ 1 3 -124.096703936470661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4079 % Double Excitation Contribution (+/-): 0.1579 % / 0.4342 % ||T1||/||T2|| : 12.9574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.938335 | | 1 1 | 3 3 | 57 | | 0.317035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025159 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5766 % Double Excitation Contribution (+/-): 0.1045 % / 0.3190 % ||T1||/||T2|| : 15.3354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.967432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.017510 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.018243 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.013229 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.013228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0988 % Double Excitation Contribution (+/-): 0.9372 % / 0.9639 % ||T1||/||T2|| : 7.1833 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 | 82 | | 0.649272 | | 2 2 | 2 1 | 83 | | 0.213128 | | 3 3 | 1 1 | 97 | | 0.649090 | | 3 3 | 2 1 | 98 | | 0.213072 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.057193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027577 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 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 0.2361937537 6.4271589793 2 0.4412648369 12.0074270165 3 0.5214557189 14.1895319151 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.248252672396319 @@ 2 2 -124.043181589125652 @@ 2 3 -123.962990707187814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1083 % Double Excitation Contribution : 2.8917 % ||T1||/||T2|| : 5.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.943201 | | 2 1 | 2 3 | 32 | | 0.242525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051499 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.061874 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045666 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.037475 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6915 % Double Excitation Contribution : 3.3085 % ||T1||/||T2|| : 5.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.258377 | | 2 1 | 2 3 | 32 | | 0.934665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.057174 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.108443 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.043744 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.040699 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.045621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196664 Printed all double excitations greater than 0.036378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4751 % Double Excitation Contribution : 6.5249 % ||T1||/||T2|| : 3.7849 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 | 46 | | -0.233132 | | 2 1 | 1 2 | 16 | | 0.882924 | | 2 1 | 2 2 | 17 | | 0.262576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.091215 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.066038 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.082960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.193365 Printed all double excitations greater than 0.051088 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 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 0.1240768738 3.3763034840 2 0.4249784632 11.5642522433 3 0.4945314775 13.4568860380 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.360369552291417 @@ 2 2 -124.059467962865412 @@ 2 3 -123.989914948579312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6952 % Double Excitation Contribution (+/-): 0.0679 % / 0.2369 % ||T1||/||T2|| : 18.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.915883 | | 2 1 | 2 3 | 32 | | 0.389856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.012921 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.013209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199695 Printed all double excitations greater than 0.011042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4312 % Double Excitation Contribution (+/-): 0.1148 % / 0.4539 % ||T1||/||T2|| : 13.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.385279 | | 2 1 | 2 3 | 32 | | 0.907681 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.015608 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023707 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.025031 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.018942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7983 % Double Excitation Contribution (+/-): 0.6741 % / 1.5275 % ||T1||/||T2|| : 6.6649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.914603 | | 2 1 | 2 2 | 17 | | 0.335122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041225 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038435 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029676 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2361937537 6.4271589793 2 0.4412648369 12.0074270165 3 0.5214557189 14.1895319151 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.248252672396319 @@ 3 2 -124.043181589125652 @@ 3 3 -123.962990707187814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1083 % Double Excitation Contribution : 2.8917 % ||T1||/||T2|| : 5.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.943201 | | 3 1 | 2 3 | 32 | | 0.242525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051499 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.061874 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045666 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.037475 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6915 % Double Excitation Contribution : 3.3085 % ||T1||/||T2|| : 5.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.258377 | | 3 1 | 2 3 | 32 | | 0.934665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.057174 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.108443 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.043744 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.040699 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.045621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196664 Printed all double excitations greater than 0.036378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4751 % Double Excitation Contribution : 6.5249 % ||T1||/||T2|| : 3.7849 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 | 52 | | -0.233132 | | 3 1 | 1 2 | 16 | | 0.882924 | | 3 1 | 2 2 | 17 | | 0.262576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.082960 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.091215 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.066038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.193365 Printed all double excitations greater than 0.051088 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1240768738 3.3763034840 2 0.4249784632 11.5642522433 3 0.4945314775 13.4568860380 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.360369552291431 @@ 3 2 -124.059467962865398 @@ 3 3 -123.989914948579312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6952 % Double Excitation Contribution (+/-): 0.0679 % / 0.2369 % ||T1||/||T2|| : 18.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.915883 | | 3 1 | 2 3 | 32 | | 0.389856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.012921 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.013209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199695 Printed all double excitations greater than 0.011042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4312 % Double Excitation Contribution (+/-): 0.1148 % / 0.4539 % ||T1||/||T2|| : 13.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.385279 | | 3 1 | 2 3 | 32 | | 0.907681 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.015608 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023707 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.025031 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.018942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7983 % Double Excitation Contribution (+/-): 0.6741 % / 1.5275 % ||T1||/||T2|| : 6.6649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.914603 | | 3 1 | 2 2 | 17 | | 0.335122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042264 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041225 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029676 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4099800156 11.1561237225 2 0.4100541060 11.1581398264 3 0.6352892138 17.2870988799 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.074466410488597 @@ 4 2 -124.074392320028807 @@ 4 3 -123.849157212317422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8685 % Double Excitation Contribution : 7.1315 % ||T1||/||T2|| : 3.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.645388 | | 2 3 | 2 1 | 35 | | 0.209890 | | 3 2 | 1 1 | 19 | | 0.645388 | | 3 2 | 2 1 | 20 | | 0.209890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.081733 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.074668 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.081733 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.074668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192737 Printed all double excitations greater than 0.053410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4620 % Double Excitation Contribution : 6.5380 % ||T1||/||T2|| : 3.7809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.647159 | | 2 3 | 2 1 | 35 | | 0.210280 | | 3 2 | 1 1 | 19 | | -0.647159 | | 3 2 | 2 1 | 20 | | -0.210280 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.071743 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.071743 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.071743 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.071743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193352 Printed all double excitations greater than 0.051139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8923 % Double Excitation Contribution : 7.1077 % ||T1||/||T2|| : 3.6151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.957648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.206736 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.056187 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.056187 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.057943 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.062599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.192761 Printed all double excitations greater than 0.053320 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3995482684 10.8722614409 2 0.4093618894 11.1393036540 3 0.6225849105 16.9413972022 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.084898157708992 @@ 4 2 -124.075084536651048 @@ 4 3 -123.861861515600751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8870 % Double Excitation Contribution (+/-): 0.5810 % / 1.5320 % ||T1||/||T2|| : 6.8063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.659387 | | 2 3 | 2 1 | 35 | | 0.215925 | | 3 2 | 1 1 | 19 | | 0.659387 | | 3 2 | 2 1 | 20 | | 0.215925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034587 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.030986 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.034587 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.030986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6508 % Double Excitation Contribution (+/-): 0.6098 % / 1.7394 % ||T1||/||T2|| : 6.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.661826 | | 2 3 | 2 1 | 35 | | 0.213801 | | 3 2 | 1 1 | 19 | | -0.661826 | | 3 2 | 2 1 | 20 | | -0.213801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.040279 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.033028 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.040279 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.033028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5605 % Double Excitation Contribution (+/-): 0.0755 % / 0.3640 % ||T1||/||T2|| : 15.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.994942 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020469 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.019131 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.020053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.013259 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4844464260730064 Iter. 1: Coupled cluster CCSD energy : -124.4803839781589687 Iter. 2: Coupled cluster CCSD energy : -124.4888649731542216 Iter. 3: Coupled cluster CCSD energy : -124.4910426400872439 Iter. 4: Coupled cluster CCSD energy : -124.4905628130315449 Iter. 5: Coupled cluster CCSD energy : -124.4906250410955408 Iter. 6: Coupled cluster CCSD energy : -124.4905893314955989 Iter. 7: Coupled cluster CCSD energy : -124.4905861266531133 Iter. 8: Coupled cluster CCSD energy : -124.4905855268243329 Iter. 9: Coupled cluster CCSD energy : -124.4905855145883606 Iter. 10: Coupled cluster CCSD energy : -124.4905852086298097 Iter. 11: Coupled cluster CCSD energy : -124.4905852126277779 CCSD energy converged to within 0.10D-07 is -124.490585212628 Final 2-norm of the CC vector function: 2.05807767D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1515734782 Total RSTAR energy: -124.4844464261 Total CCSD energy: -124.4905852126 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3622407735 9.8570728633 2 0.4050855350 11.0229381303 3 0.4097058104 11.1486622188 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.128344439160415 @@ 1 2 -124.085499677646041 @@ 1 3 -124.080879402265879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2093 % Double Excitation Contribution : 4.7907 % ||T1||/||T2|| : 4.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.919834 | | 1 1 | 2 3 | 56 | | -0.249085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.080776 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057236 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7146 % Double Excitation Contribution : 28.2854 % ||T1||/||T2|| : 1.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.182178 | | 2 2 | 1 1 | 82 | | 0.550905 | | 2 2 | 2 1 | 83 | | 0.184786 | | 3 3 | 1 1 | 97 | | -0.550905 | | 3 3 | 2 1 | 98 | | -0.184786 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.257901 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.216593 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.257901 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.216593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.169369 Printed all double excitations greater than 0.106368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2262 % Double Excitation Contribution : 10.7738 % ||T1||/||T2|| : 2.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.243741 | | 1 1 | 2 3 | 56 | | 0.883296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.092986 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.085060 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.160221 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.085060 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.160221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065647 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3206953296 8.7265638276 2 0.3718721780 10.1191567120 3 0.3939944480 10.7211343000 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.169889883045443 @@ 1 2 -124.118713034647158 @@ 1 3 -124.096590764669244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0121 % Double Excitation Contribution (+/-): 0.1800 % / 0.8079 % ||T1||/||T2|| : 10.0113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.938158 | | 1 1 | 3 3 | 57 | | 0.312447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.032200 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2007 % Double Excitation Contribution (+/-): 0.0964 % / 0.7029 % ||T1||/||T2|| : 11.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.965629 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028300 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026493 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022412 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.030449 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.030449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0778 % Double Excitation Contribution (+/-): 0.7573 % / 1.1650 % ||T1||/||T2|| : 7.1430 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 | 82 | | 0.646173 | | 2 2 | 2 1 | 83 | | 0.217206 | | 3 3 | 1 1 | 97 | | 0.646033 | | 3 3 | 2 1 | 98 | | 0.217158 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.040252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.027729 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2367385734 6.4419842780 2 0.4383409748 11.9278646790 3 0.5306563134 14.4398928281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.253846639231227 @@ 2 2 -124.052244237873850 @@ 2 3 -123.959928899199468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7220 % Double Excitation Contribution : 5.2780 % ||T1||/||T2|| : 4.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930233 | | 2 1 | 2 3 | 32 | | 0.246577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086757 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.106309 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063586 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.051277 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6298 % Double Excitation Contribution : 9.3702 % ||T1||/||T2|| : 3.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.250197 | | 2 1 | 2 3 | 32 | | 0.903681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.073181 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.227950 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.076708 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.076686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190399 Printed all double excitations greater than 0.061222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0362 % Double Excitation Contribution : 9.9638 % ||T1||/||T2|| : 3.0061 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 | 46 | | -0.312960 | | 2 1 | 1 2 | 16 | | 0.839264 | | 2 1 | 2 2 | 17 | | 0.261424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112465 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.106563 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.071391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.189775 Printed all double excitations greater than 0.063131 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308046037 3.5593743276 2 0.4296527833 11.6914469639 3 0.5036841888 13.7059439811 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.359780608931146 @@ 2 2 -124.060932429303179 @@ 2 3 -123.986901023856973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4900 % Double Excitation Contribution (+/-): 0.0700 % / 0.4400 % ||T1||/||T2|| : 13.9671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914971 | | 2 1 | 2 3 | 32 | | 0.389513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023848 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016842 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9004 % Double Excitation Contribution (+/-): 0.1252 % / 0.9744 % ||T1||/||T2|| : 9.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.383772 | | 2 1 | 2 3 | 32 | | 0.907628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022768 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.026650 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042115 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037801 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6356 % Double Excitation Contribution (+/-): 0.5293 % / 1.8350 % ||T1||/||T2|| : 6.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.909357 | | 2 1 | 2 2 | 17 | | 0.342903 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030753 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2367385734 6.4419842780 2 0.4383409748 11.9278646790 3 0.5306563134 14.4398928281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.253846639231227 @@ 3 2 -124.052244237873808 @@ 3 3 -123.959928899199468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7220 % Double Excitation Contribution : 5.2780 % ||T1||/||T2|| : 4.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930233 | | 3 1 | 2 3 | 32 | | 0.246577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086757 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.106309 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063586 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.051277 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6298 % Double Excitation Contribution : 9.3702 % ||T1||/||T2|| : 3.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.250197 | | 3 1 | 2 3 | 32 | | 0.903681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.073181 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.227950 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.076708 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.076686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190399 Printed all double excitations greater than 0.061222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0362 % Double Excitation Contribution : 9.9638 % ||T1||/||T2|| : 3.0061 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 | 52 | | -0.312960 | | 3 1 | 1 2 | 16 | | 0.839264 | | 3 1 | 2 2 | 17 | | 0.261424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112465 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.106563 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.071391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.189775 Printed all double excitations greater than 0.063131 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308046037 3.5593743276 2 0.4296527833 11.6914469639 3 0.5036841888 13.7059439811 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.359780608931132 @@ 3 2 -124.060932429303136 @@ 3 3 -123.986901023856959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4900 % Double Excitation Contribution (+/-): 0.0700 % / 0.4400 % ||T1||/||T2|| : 13.9671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914971 | | 3 1 | 2 3 | 32 | | 0.389513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023848 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016842 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9004 % Double Excitation Contribution (+/-): 0.1252 % / 0.9744 % ||T1||/||T2|| : 9.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.383772 | | 3 1 | 2 3 | 32 | | 0.907628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022768 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.026650 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042115 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037801 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6356 % Double Excitation Contribution (+/-): 0.5293 % / 1.8350 % ||T1||/||T2|| : 6.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.909357 | | 3 1 | 2 2 | 17 | | 0.342903 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030753 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4050844722 11.0229092096 2 0.4207428994 11.4489966882 3 0.4520509207 12.3009312856 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.085500740460773 @@ 4 2 -124.069842313264118 @@ 4 3 -124.038534291928372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8611 % Double Excitation Contribution : 37.1389 % ||T1||/||T2|| : 1.3010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.515787 | | 2 3 | 2 1 | 35 | | 0.172987 | | 3 2 | 1 1 | 19 | | 0.515787 | | 3 2 | 2 1 | 20 | | 0.172987 | | 4 1 | 1 3 | 13 | | -0.170555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.482929 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.202786 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.202786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.158570 Printed all double excitations greater than 0.121883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5427 % Double Excitation Contribution : 6.4573 % ||T1||/||T2|| : 3.8061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.645036 | | 2 3 | 2 1 | 35 | | 0.214054 | | 3 2 | 1 1 | 19 | | -0.645036 | | 3 2 | 2 1 | 20 | | -0.214054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.055905 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.055905 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.055905 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.055905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193435 Printed all double excitations greater than 0.050823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7164 % Double Excitation Contribution : 62.2836 % ||T1||/||T2|| : 0.7782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.366419 | | 3 2 | 1 1 | 19 | | -0.366419 | | 4 1 | 1 3 | 13 | | -0.272921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.659426 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.270719 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.270719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.122827 Printed all double excitations greater than 0.157840 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3994719327 10.8701842430 2 0.4081414491 11.1060937833 3 0.4445400422 12.0965498838 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.091113279884240 @@ 4 2 -124.082443763535323 @@ 4 3 -124.046045170472127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4451 % Double Excitation Contribution (+/-): 0.7042 % / 18.8507 % ||T1||/||T2|| : 2.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.598037 | | 2 3 | 2 1 | 35 | | 0.199921 | | 3 2 | 1 1 | 19 | | -0.598037 | | 3 2 | 2 1 | 20 | | -0.199921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.349092 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.151745 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.151745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.179382 Printed all double excitations greater than 0.088442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9242 % Double Excitation Contribution (+/-): 0.5192 % / 1.5566 % ||T1||/||T2|| : 6.8683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.656635 | | 2 3 | 2 1 | 35 | | 0.219995 | | 3 2 | 1 1 | 19 | | 0.656635 | | 3 2 | 2 1 | 20 | | 0.219995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.006108 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.006108 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.007131 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.011617 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014699 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007153 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.007501 | | 1 2 3 1 | 8 1 1 1 | 59 1 | (-) 59 | 0.006109 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.006453 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015615 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.007737 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015615 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.007737 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.006453 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.007131 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007153 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.011617 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014699 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.007501 | | 3 1 1 2 | 1 20 1 1 | 1 65 | (-) 4993 | 0.006109 | | 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | -0.006272 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.011751 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.016273 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.008769 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.011321 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.008398 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.010347 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027219 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.010036 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.016660 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.010943 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.012938 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011638 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009150 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006289 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.006073 | | 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.006928 | | 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | -0.006978 | | 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.005898 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.008769 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.011321 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.008398 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.010347 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.021899 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.008925 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.013542 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.013879 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027219 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.010036 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.016660 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.006903 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008102 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007248 | | 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | -0.006978 | | 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.005898 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.018975 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.006389 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.021899 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.008925 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009946 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.013542 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.006903 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009141 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.006043 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.010479 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.022011 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.021913 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.023273 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.018000 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.010564 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.009841 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.013588 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.007106 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.009599 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.018975 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.006389 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009141 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007248 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.006043 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.010479 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.022011 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.021913 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.023273 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.018000 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.010564 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.009841 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.013588 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.007106 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.009599 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011274 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.013879 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008102 | | 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | -0.006272 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.011751 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.016273 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.010943 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.012938 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011638 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009150 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006289 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.006073 | | 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.006928 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009946 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.005763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8212 % Double Excitation Contribution (+/-): 0.6484 % / 25.5305 % ||T1||/||T2|| : 1.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.573139 | | 2 3 | 2 1 | 35 | | 0.187034 | | 3 2 | 1 1 | 19 | | -0.573139 | | 3 2 | 2 1 | 20 | | -0.187034 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.412137 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.176872 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.176872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.171838 Printed all double excitations greater than 0.102331 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4905852126277779 Iter. 1: Coupled cluster CC3 energy : -124.5030457962429296 Iter. 2: Coupled cluster CC3 energy : -124.5025360922336830 Iter. 3: Coupled cluster CC3 energy : -124.5031178811159833 Iter. 4: Coupled cluster CC3 energy : -124.5033026375908065 Iter. 5: Coupled cluster CC3 energy : -124.5032829143313933 Iter. 6: Coupled cluster CC3 energy : -124.5032792077944350 Iter. 7: Coupled cluster CC3 energy : -124.5032807126847416 Iter. 8: Coupled cluster CC3 energy : -124.5032801374659925 Iter. 9: Coupled cluster CC3 energy : -124.5032801398068329 CC3 energy converged to within 0.10D-07 is -124.503280139807 Final 2-norm of the CC vector function: 2.24250188D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1515734782 Total RSTAR energy: -124.4905852126 Total CC3 energy: -124.5032801398 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.409706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3544493668 9.6450579019 2 0.3883368006 10.5671818841 3 0.4033183693 10.9748511062 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.148830773047123 @@ 1 2 -124.114943339202981 @@ 1 3 -124.099961770498254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9067 % Double Excitation Contribution : 6.0933 % ||T1||/||T2|| : 3.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.919101 | | 1 1 | 2 3 | 56 | | -0.228310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088285 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059706 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079284 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.056737 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.056356 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.056737 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.056356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193811 Printed all double excitations greater than 0.049369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7384 % Double Excitation Contribution : 51.2616 % ||T1||/||T2|| : 0.9751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.229457 | | 2 2 | 1 1 | 82 | | 0.436886 | | 2 2 | 2 1 | 83 | | 0.151591 | | 3 3 | 1 1 | 97 | | -0.436886 | | 3 3 | 2 1 | 98 | | -0.151591 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.367231 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.300735 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.367231 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.300735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.139626 Printed all double excitations greater than 0.143194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1032 % Double Excitation Contribution : 15.8968 % ||T1||/||T2|| : 2.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.193735 | | 1 1 | 2 3 | 56 | | 0.866009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.095864 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.131459 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.194748 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.131459 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.194748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.183416 Printed all double excitations greater than 0.079742 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= 0.403318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354484 9.645992 2 0.388390 10.568626 3 0.403341 10.975473 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.099938930013209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9095 % Double Excitation Contribution : 6.0905 % ||T1||/||T2|| : 3.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.919087 | | 1 1 | 2 3 | 56 | | -0.228404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088264 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059694 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079279 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.056712 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.056334 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.056712 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.056334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193814 Printed all double excitations greater than 0.049358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7552 % Double Excitation Contribution : 51.2448 % ||T1||/||T2|| : 0.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.229467 | | 2 2 | 1 1 | 82 | | 0.436969 | | 2 2 | 2 1 | 83 | | 0.151620 | | 3 3 | 1 1 | 97 | | -0.436969 | | 3 3 | 2 1 | 98 | | -0.151620 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.367162 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.300720 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.367162 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.300720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.139650 Printed all double excitations greater than 0.143171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1069 % Double Excitation Contribution : 15.8931 % ||T1||/||T2|| : 2.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.193905 | | 1 1 | 2 3 | 56 | | 0.865971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.095852 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.131439 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.194732 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.131439 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.194732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.183420 Printed all double excitations greater than 0.079732 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= 0.388390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354566 9.648237 2 0.388521 10.572191 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= 0.388521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354566 9.648222 2 0.388520 10.572172 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 -124.114759956818673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9192 % Double Excitation Contribution : 6.0808 % ||T1||/||T2|| : 3.9301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.919117 | | 1 1 | 2 3 | 56 | | -0.228438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088214 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059680 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079268 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.056594 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.056239 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.056594 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.056239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193824 Printed all double excitations greater than 0.049318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.9260 % Double Excitation Contribution : 51.0740 % ||T1||/||T2|| : 0.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.229197 | | 2 2 | 1 1 | 82 | | 0.437906 | | 2 2 | 2 1 | 83 | | 0.151922 | | 3 3 | 1 1 | 97 | | -0.437906 | | 3 3 | 2 1 | 98 | | -0.151922 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.366435 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.300205 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.366435 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.300205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.139894 Printed all double excitations greater than 0.142932 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354747 9.653169 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354747 9.653148 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.148533458160273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9410 % Double Excitation Contribution : 6.0590 % ||T1||/||T2|| : 3.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.919149 | | 1 1 | 2 3 | 56 | | -0.228676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088135 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059656 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079259 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.056292 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.056008 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.056292 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.056008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193846 Printed all double excitations greater than 0.049230 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.393994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141647561 8.5488578828 2 0.3694540214 10.0533553236 3 0.3910976044 10.6423071769 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.189115383730964 @@ 1 2 -124.133826118431841 @@ 1 3 -124.112182535407939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7151 % Double Excitation Contribution (+/-): 0.2476 % / 1.0373 % ||T1||/||T2|| : 8.7652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.939947 | | 1 1 | 3 3 | 57 | | 0.303558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033618 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038622 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023742 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023477 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023742 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0088 % Double Excitation Contribution (+/-): 0.1441 % / 0.8471 % ||T1||/||T2|| : 9.9942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.964469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030077 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.027089 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022405 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.032471 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.032471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 1.3607 % / 1.6482 % ||T1||/||T2|| : 5.6776 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 | 82 | | 0.638447 | | 2 2 | 2 1 | 83 | | 0.219484 | | 3 3 | 1 1 | 97 | | 0.638334 | | 3 3 | 2 1 | 98 | | 0.219445 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.064211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034692 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= 0.391098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314174 8.549107 2 0.369458 10.053463 3 0.391106 10.642548 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.112173678597628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7151 % Double Excitation Contribution (+/-): 0.2476 % / 1.0373 % ||T1||/||T2|| : 8.7652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.939946 | | 1 1 | 3 3 | 57 | | 0.303558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033617 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038622 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023741 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023477 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023741 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0088 % Double Excitation Contribution (+/-): 0.1441 % / 0.8471 % ||T1||/||T2|| : 9.9946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.964476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030078 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.027089 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022405 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.032470 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.032470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9925 % Double Excitation Contribution (+/-): 1.3599 % / 1.6476 % ||T1||/||T2|| : 5.6790 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 | 82 | | 0.638461 | | 2 2 | 2 1 | 83 | | 0.219490 | | 3 3 | 1 1 | 97 | | 0.638349 | | 3 3 | 2 1 | 98 | | 0.219451 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.064183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034684 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= 0.369458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314271 8.551761 2 0.369501 10.054629 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.133779316166724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7174 % Double Excitation Contribution (+/-): 0.2470 % / 1.0356 % ||T1||/||T2|| : 8.7729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.939951 | | 1 1 | 3 3 | 57 | | 0.303581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033598 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038613 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023702 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023443 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023702 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0101 % Double Excitation Contribution (+/-): 0.1437 % / 0.8462 % ||T1||/||T2|| : 10.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.964473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030071 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.027091 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022405 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.032460 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.032460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019898 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314527 8.558718 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314526 8.558698 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.188753782439818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7261 % Double Excitation Contribution (+/-): 0.2449 % / 1.0290 % ||T1||/||T2|| : 8.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.939916 | | 1 1 | 3 3 | 57 | | 0.303823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.033558 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038584 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023495 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023284 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023495 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.530656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340988740 6.3701544047 2 0.4333147626 11.7910944902 3 0.5162993478 14.0492199193 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.269181265764885 @@ 2 2 -124.069965377160088 @@ 2 3 -123.986980792043397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9352 % Double Excitation Contribution : 6.0648 % ||T1||/||T2|| : 3.9356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929145 | | 2 1 | 2 3 | 32 | | 0.236643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094920 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112078 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064964 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.052885 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3815 % Double Excitation Contribution : 11.6185 % ||T1||/||T2|| : 2.7581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.235224 | | 2 1 | 2 3 | 32 | | 0.893190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080765 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.250169 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078534 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.079027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.188023 Printed all double excitations greater than 0.068172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8568 % Double Excitation Contribution : 22.1432 % ||T1||/||T2|| : 1.8751 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 | 46 | | -0.195209 | | 2 1 | 1 2 | 16 | | 0.798229 | | 2 1 | 2 2 | 17 | | 0.258031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.122916 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.236434 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.131551 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.125179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.176473 Printed all double excitations greater than 0.094113 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= 0.516299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234142 6.371339 2 0.433367 11.792512 3 0.516431 14.052814 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= 0.516431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234142 6.371329 2 0.433366 11.792501 3 0.516430 14.052787 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.986849705087849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9398 % Double Excitation Contribution : 6.0602 % ||T1||/||T2|| : 3.9371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929147 | | 2 1 | 2 3 | 32 | | 0.236706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094876 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112061 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064957 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.052878 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193845 Printed all double excitations greater than 0.049235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3961 % Double Excitation Contribution : 11.6039 % ||T1||/||T2|| : 2.7600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.235373 | | 2 1 | 2 3 | 32 | | 0.893250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080681 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.250084 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078536 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.079017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.188038 Printed all double excitations greater than 0.068129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9962 % Double Excitation Contribution : 22.0038 % ||T1||/||T2|| : 1.8827 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 | 46 | | -0.195769 | | 2 1 | 1 2 | 16 | | 0.798962 | | 2 1 | 2 2 | 17 | | 0.258182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.122973 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.235172 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.130712 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.124442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.176631 Printed all double excitations greater than 0.093816 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= 0.433366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234381 6.377826 2 0.433652 11.800272 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= 0.433652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234380 6.377807 2 0.433651 11.800250 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.069628925041698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9677 % Double Excitation Contribution : 6.0323 % ||T1||/||T2|| : 3.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929170 | | 2 1 | 2 3 | 32 | | 0.237098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094621 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111923 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064908 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.052831 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193874 Printed all double excitations greater than 0.049122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4914 % Double Excitation Contribution : 11.5086 % ||T1||/||T2|| : 2.7729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.236189 | | 2 1 | 2 3 | 32 | | 0.893653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080519 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.249297 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078501 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.078976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.188140 Printed all double excitations greater than 0.067849 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234888 6.391639 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234887 6.391610 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.268392770164823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0272 % Double Excitation Contribution : 5.9728 % ||T1||/||T2|| : 3.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929243 | | 2 1 | 2 3 | 32 | | 0.237882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094065 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111635 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064808 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.052664 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048878 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.503684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1309595181 3.5635897627 2 0.4252743926 11.5723048926 3 0.4919203866 13.3858346403 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.372320621717677 @@ 2 2 -124.078005747174899 @@ 2 3 -124.011359753214350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3708 % Double Excitation Contribution (+/-): 0.0898 % / 0.5393 % ||T1||/||T2|| : 12.5675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.917272 | | 2 1 | 2 3 | 32 | | 0.383002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026852 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017186 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5750 % Double Excitation Contribution (+/-): 0.1846 % / 1.2404 % ||T1||/||T2|| : 8.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.372868 | | 2 1 | 2 3 | 32 | | 0.911772 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037698 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045345 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038517 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.038277 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1337 % Double Excitation Contribution (+/-): 2.1880 % / 6.6784 % ||T1||/||T2|| : 3.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.881444 | | 2 1 | 2 2 | 17 | | 0.336124 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.102317 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.120200 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.135157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059553 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= 0.491920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130975 3.564018 2 0.425299 11.572985 3 0.492054 13.389480 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= 0.492054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130975 3.564014 2 0.425299 11.572978 3 0.492055 13.389488 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.011225480069626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.0898 % / 0.5391 % ||T1||/||T2|| : 12.5704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.917261 | | 2 1 | 2 3 | 32 | | 0.383033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026852 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017185 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5756 % Double Excitation Contribution (+/-): 0.1845 % / 1.2400 % ||T1||/||T2|| : 8.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.372954 | | 2 1 | 2 3 | 32 | | 0.911733 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037691 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045356 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038524 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.038279 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3025 % Double Excitation Contribution (+/-): 2.1424 % / 6.5551 % ||T1||/||T2|| : 3.2400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.882230 | | 2 1 | 2 2 | 17 | | 0.336472 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.100663 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.118651 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.133037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191105 Printed all double excitations greater than 0.058983 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= 0.425299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131080 3.566865 2 0.425538 11.579482 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= 0.425538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131080 3.566859 2 0.425538 11.579470 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.077742435418401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3743 % Double Excitation Contribution (+/-): 0.0892 % / 0.5365 % ||T1||/||T2|| : 12.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.917185 | | 2 1 | 2 3 | 32 | | 0.383241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026798 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017169 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5894 % Double Excitation Contribution (+/-): 0.1819 % / 1.2287 % ||T1||/||T2|| : 8.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.373474 | | 2 1 | 2 3 | 32 | | 0.911562 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037250 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045275 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038495 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.038261 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023754 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131471 3.577504 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131471 3.577496 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.371809579846953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3863 % Double Excitation Contribution (+/-): 0.0872 % / 0.5265 % ||T1||/||T2|| : 12.7255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.916910 | | 2 1 | 2 3 | 32 | | 0.384000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026570 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017117 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015668 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.530656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340988740 6.3701544047 2 0.4333147626 11.7910944902 3 0.5162993478 14.0492199193 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.269181265764871 @@ 3 2 -124.069965377160045 @@ 3 3 -123.986980792043383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9352 % Double Excitation Contribution : 6.0648 % ||T1||/||T2|| : 3.9356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929145 | | 3 1 | 2 3 | 32 | | 0.236643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094920 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112078 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064964 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.052885 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3815 % Double Excitation Contribution : 11.6185 % ||T1||/||T2|| : 2.7581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.235224 | | 3 1 | 2 3 | 32 | | 0.893190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080765 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.250169 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078534 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.079027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.188023 Printed all double excitations greater than 0.068172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8568 % Double Excitation Contribution : 22.1432 % ||T1||/||T2|| : 1.8751 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 | 52 | | -0.195209 | | 3 1 | 1 2 | 16 | | 0.798229 | | 3 1 | 2 2 | 17 | | 0.258031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.122916 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.131551 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.236434 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.125179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.176473 Printed all double excitations greater than 0.094113 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= 0.516299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234142 6.371339 2 0.433367 11.792512 3 0.516431 14.052814 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= 0.516431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234142 6.371329 2 0.433366 11.792501 3 0.516430 14.052787 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.986849705087849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9398 % Double Excitation Contribution : 6.0602 % ||T1||/||T2|| : 3.9371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929147 | | 3 1 | 2 3 | 32 | | 0.236706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094876 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112061 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064957 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.052878 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193845 Printed all double excitations greater than 0.049235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3961 % Double Excitation Contribution : 11.6039 % ||T1||/||T2|| : 2.7600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.235373 | | 3 1 | 2 3 | 32 | | 0.893250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080681 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.250084 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078536 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.079017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.188038 Printed all double excitations greater than 0.068129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9962 % Double Excitation Contribution : 22.0038 % ||T1||/||T2|| : 1.8827 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 | 52 | | -0.195769 | | 3 1 | 1 2 | 16 | | 0.798962 | | 3 1 | 2 2 | 17 | | 0.258182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.122973 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.130712 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.235172 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.124442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.176631 Printed all double excitations greater than 0.093816 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= 0.433366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234381 6.377826 2 0.433652 11.800272 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= 0.433652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234380 6.377807 2 0.433651 11.800250 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.069628925041670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9677 % Double Excitation Contribution : 6.0323 % ||T1||/||T2|| : 3.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929170 | | 3 1 | 2 3 | 32 | | 0.237098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094621 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111923 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064908 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.052831 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193874 Printed all double excitations greater than 0.049122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4914 % Double Excitation Contribution : 11.5086 % ||T1||/||T2|| : 2.7729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.236189 | | 3 1 | 2 3 | 32 | | 0.893653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080519 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.249297 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.078501 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.078976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.188140 Printed all double excitations greater than 0.067849 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234888 6.391639 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234887 6.391610 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.268392770164809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0272 % Double Excitation Contribution : 5.9728 % ||T1||/||T2|| : 3.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929243 | | 3 1 | 2 3 | 32 | | 0.237882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094065 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111635 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064808 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.052664 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048878 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.503684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1309595181 3.5635897627 2 0.4252743926 11.5723048926 3 0.4919203866 13.3858346403 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.372320621717677 @@ 3 2 -124.078005747174871 @@ 3 3 -124.011359753214350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3708 % Double Excitation Contribution (+/-): 0.0898 % / 0.5393 % ||T1||/||T2|| : 12.5675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.917272 | | 3 1 | 2 3 | 32 | | 0.383002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026852 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017186 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5750 % Double Excitation Contribution (+/-): 0.1846 % / 1.2404 % ||T1||/||T2|| : 8.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.372868 | | 3 1 | 2 3 | 32 | | 0.911772 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024966 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037698 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045345 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038517 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.038277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1337 % Double Excitation Contribution (+/-): 2.1880 % / 6.6784 % ||T1||/||T2|| : 3.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.881444 | | 3 1 | 2 2 | 17 | | 0.336124 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.120200 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.102317 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.135157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059553 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= 0.491920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130975 3.564018 2 0.425299 11.572985 3 0.492054 13.389480 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= 0.492054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130975 3.564014 2 0.425299 11.572978 3 0.492055 13.389488 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.011225480069612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.0898 % / 0.5391 % ||T1||/||T2|| : 12.5704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.917261 | | 3 1 | 2 3 | 32 | | 0.383033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026852 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017185 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5756 % Double Excitation Contribution (+/-): 0.1845 % / 1.2400 % ||T1||/||T2|| : 8.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.372954 | | 3 1 | 2 3 | 32 | | 0.911733 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024938 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037691 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045356 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038524 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.038279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3025 % Double Excitation Contribution (+/-): 2.1424 % / 6.5551 % ||T1||/||T2|| : 3.2400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.882230 | | 3 1 | 2 2 | 17 | | 0.336472 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.118651 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.100663 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.133037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191105 Printed all double excitations greater than 0.058983 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= 0.425299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131080 3.566865 2 0.425538 11.579482 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= 0.425538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131080 3.566859 2 0.425538 11.579470 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.077742435418358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3743 % Double Excitation Contribution (+/-): 0.0892 % / 0.5365 % ||T1||/||T2|| : 12.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.917185 | | 3 1 | 2 3 | 32 | | 0.383241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026798 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017169 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5894 % Double Excitation Contribution (+/-): 0.1819 % / 1.2287 % ||T1||/||T2|| : 8.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.373474 | | 3 1 | 2 3 | 32 | | 0.911562 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024582 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037250 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045275 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038495 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.038261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023754 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131471 3.577504 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131471 3.577496 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.371809579846953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3863 % Double Excitation Contribution (+/-): 0.0872 % / 0.5265 % ||T1||/||T2|| : 12.7255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.916910 | | 3 1 | 2 3 | 32 | | 0.384000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026570 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.017117 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015668 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.452051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3879585857 10.5568901332 2 0.4140317128 11.2663760123 3 0.4304567802 11.7133248319 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.115321554099296 @@ 4 2 -124.089248427001053 @@ 4 3 -124.072823359603518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6794 % Double Excitation Contribution : 62.3206 % ||T1||/||T2|| : 0.7776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.383812 | | 2 3 | 2 1 | 35 | | 0.133259 | | 3 2 | 1 1 | 19 | | 0.383812 | | 3 2 | 2 1 | 20 | | 0.133259 | | 4 1 | 1 3 | 13 | | -0.202964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.651248 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.266493 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.266493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.122767 Printed all double excitations greater than 0.157887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6779 % Double Excitation Contribution : 10.3221 % ||T1||/||T2|| : 2.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.629319 | | 2 3 | 2 1 | 35 | | 0.216751 | | 3 2 | 1 1 | 19 | | -0.629319 | | 3 2 | 2 1 | 20 | | -0.216751 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.082055 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.082055 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.082055 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.082055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.189397 Printed all double excitations greater than 0.064256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0321 % Double Excitation Contribution : 41.9679 % ||T1||/||T2|| : 1.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.492310 | | 2 3 | 2 1 | 35 | | -0.169017 | | 3 2 | 1 1 | 19 | | -0.492310 | | 3 2 | 2 1 | 20 | | -0.169017 | | 4 1 | 1 3 | 13 | | -0.177260 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.505763 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.201898 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.201898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.152358 Printed all double excitations greater than 0.129565 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= 0.430457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388153 10.562178 2 0.414106 11.268386 3 0.430603 11.717297 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= 0.430603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388152 10.562146 2 0.414105 11.268377 3 0.430602 11.717273 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.072678281966361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.8725 % Double Excitation Contribution : 62.1275 % ||T1||/||T2|| : 0.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.384957 | | 2 3 | 2 1 | 35 | | 0.133629 | | 3 2 | 1 1 | 19 | | 0.384957 | | 3 2 | 2 1 | 20 | | 0.133629 | | 4 1 | 1 3 | 13 | | -0.202856 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.650099 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.266112 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.266112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.123081 Printed all double excitations greater than 0.157642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7246 % Double Excitation Contribution : 10.2754 % ||T1||/||T2|| : 2.9550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.629499 | | 2 3 | 2 1 | 35 | | 0.216758 | | 3 2 | 1 1 | 19 | | -0.629499 | | 3 2 | 2 1 | 20 | | -0.216758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.081730 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.081730 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.081730 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.081730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.189446 Printed all double excitations greater than 0.064111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9103 % Double Excitation Contribution : 42.0897 % ||T1||/||T2|| : 1.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.491675 | | 2 3 | 2 1 | 35 | | -0.168737 | | 3 2 | 1 1 | 19 | | -0.491675 | | 3 2 | 2 1 | 20 | | -0.168737 | | 4 1 | 1 3 | 13 | | -0.177905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.507029 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.202466 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.202466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.152198 Printed all double excitations greater than 0.129753 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= 0.414105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388298 10.566126 2 0.414161 11.269896 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.089119076448995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.0125 % Double Excitation Contribution : 61.9875 % ||T1||/||T2|| : 0.7831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.385793 | | 2 3 | 2 1 | 35 | | 0.133882 | | 3 2 | 1 1 | 19 | | 0.385793 | | 3 2 | 2 1 | 20 | | 0.133882 | | 4 1 | 1 3 | 13 | | -0.202774 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.649258 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.265847 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.265847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.123309 Printed all double excitations greater than 0.157464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7574 % Double Excitation Contribution : 10.2426 % ||T1||/||T2|| : 2.9603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.629625 | | 2 3 | 2 1 | 35 | | 0.216764 | | 3 2 | 1 1 | 19 | | -0.629625 | | 3 2 | 2 1 | 20 | | -0.216764 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.081493 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.081493 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.081493 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.081493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.189481 Printed all double excitations greater than 0.064008 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388522 10.572210 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388520 10.572162 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.114760324904481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2427 % Double Excitation Contribution : 61.7573 % ||T1||/||T2|| : 0.7869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.387159 | | 2 3 | 2 1 | 35 | | 0.134319 | | 3 2 | 1 1 | 19 | | 0.387159 | | 3 2 | 2 1 | 20 | | 0.134319 | | 4 1 | 1 3 | 13 | | -0.202613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.647879 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.265390 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.265390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.123681 Printed all double excitations greater than 0.157172 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.444540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3751973734 10.2096398823 2 0.4033501549 10.9757160358 3 0.4237819259 11.5316928073 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.128082766400453 @@ 4 2 -124.099929984919854 @@ 4 3 -124.079498213890403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7287 % Double Excitation Contribution (+/-): 1.6125 % / 49.6588 % ||T1||/||T2|| : 0.9749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.464250 | | 2 3 | 2 1 | 35 | | 0.159776 | | 3 2 | 1 1 | 19 | | -0.464250 | | 3 2 | 2 1 | 20 | | -0.159776 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.581781 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.249225 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.249225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.139612 Printed all double excitations greater than 0.143208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6579 % Double Excitation Contribution (+/-): 0.8016 % / 2.5405 % ||T1||/||T2|| : 5.3778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.650349 | | 2 3 | 2 1 | 35 | | 0.224558 | | 3 2 | 1 1 | 19 | | 0.650349 | | 3 2 | 2 1 | 20 | | 0.224558 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.040851 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.040851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8957 % Double Excitation Contribution (+/-): 0.8918 % / 9.2125 % ||T1||/||T2|| : 2.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.630105 | | 2 3 | 2 1 | 35 | | 0.215530 | | 3 2 | 1 1 | 19 | | -0.630105 | | 3 2 | 2 1 | 20 | | -0.215530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.209681 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088460 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.189627 Printed all double excitations greater than 0.063575 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= 0.423782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375447 10.216439 2 0.403399 10.977050 3 0.423902 11.534949 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= 0.423902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375446 10.216406 2 0.403400 10.977067 3 0.423902 11.534951 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.079378474728401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.0044 % Double Excitation Contribution (+/-): 1.6015 % / 49.3941 % ||T1||/||T2|| : 0.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.465562 | | 2 3 | 2 1 | 35 | | 0.160220 | | 3 2 | 1 1 | 19 | | -0.465562 | | 3 2 | 2 1 | 20 | | -0.160220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.580184 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.248602 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.248602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.140006 Printed all double excitations greater than 0.142822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6719 % Double Excitation Contribution (+/-): 0.7985 % / 2.5297 % ||T1||/||T2|| : 5.3895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.650408 | | 2 3 | 2 1 | 35 | | 0.224545 | | 3 2 | 1 1 | 19 | | 0.650408 | | 3 2 | 2 1 | 20 | | 0.224545 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.040683 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.040683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8535 % Double Excitation Contribution (+/-): 0.8891 % / 9.2574 % ||T1||/||T2|| : 2.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.629972 | | 2 3 | 2 1 | 35 | | 0.215437 | | 3 2 | 1 1 | 19 | | -0.629972 | | 3 2 | 2 1 | 20 | | -0.215437 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.210684 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088911 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.189582 Printed all double excitations greater than 0.063707 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= 0.403400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375687 10.222960 2 0.403451 10.978464 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.099828991858033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2698 % Double Excitation Contribution (+/-): 1.5903 % / 49.1399 % ||T1||/||T2|| : 0.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.466831 | | 2 3 | 2 1 | 35 | | 0.160624 | | 3 2 | 1 1 | 19 | | -0.466831 | | 3 2 | 2 1 | 20 | | -0.160624 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.578645 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.248004 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.248004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.140385 Printed all double excitations greater than 0.142450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6861 % Double Excitation Contribution (+/-): 0.7955 % / 2.5184 % ||T1||/||T2|| : 5.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.650471 | | 2 3 | 2 1 | 35 | | 0.224517 | | 3 2 | 1 1 | 19 | | 0.650471 | | 3 2 | 2 1 | 20 | | 0.224517 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.040525 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.040525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036408 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376008 10.231687 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376006 10.231655 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.127273740667164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6232 % Double Excitation Contribution (+/-): 1.5760 % / 48.8008 % ||T1||/||T2|| : 0.9925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.468511 | | 2 3 | 2 1 | 35 | | 0.161169 | | 3 2 | 1 1 | 19 | | -0.468511 | | 3 2 | 2 1 | 20 | | -0.161169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.576587 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.247201 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.247201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.140887 Printed all double excitations greater than 0.141953 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1515734782 Total MP2 energy: -124.4784613298 Total CC2 energy: -124.4844464261 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3581226 | 9.74501 | 78598.835 | 97.05 | | ^1A1 | 2 | 0.4099802 | 11.15613 | 89980.242 | 94.14 | | ^1A1 | 3 | 0.4145461 | 11.28037 | 90982.341 | 96.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3143190 | 8.55305 | 68985.036 | 99.41 | | ^3A1 | 2 | 0.3644167 | 9.91628 | 79980.216 | 99.58 | | ^3A1 | 3 | 0.3877425 | 10.55101 | 85099.639 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2361938 | 6.42716 | 51838.537 | 97.11 | | ^1B1 | 2 | 0.4412648 | 12.00743 | 96846.437 | 96.69 | | ^1B1 | 3 | 0.5214557 | 14.18953 | 114446.301 | 93.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1240769 | 3.37630 | 27231.726 | 99.70 | | ^3B1 | 2 | 0.4249785 | 11.56425 | 93271.991 | 99.43 | | ^3B1 | 3 | 0.4945315 | 13.45689 | 108537.113 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2361938 | 6.42716 | 51838.537 | 97.11 | | ^1B2 | 2 | 0.4412648 | 12.00743 | 96846.437 | 96.69 | | ^1B2 | 3 | 0.5214557 | 14.18953 | 114446.301 | 93.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1240769 | 3.37630 | 27231.726 | 99.70 | | ^3B2 | 2 | 0.4249785 | 11.56425 | 93271.991 | 99.43 | | ^3B2 | 3 | 0.4945315 | 13.45689 | 108537.113 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4099800 | 11.15612 | 89980.212 | 92.87 | | ^1A2 | 2 | 0.4100541 | 11.15814 | 89996.473 | 93.46 | | ^1A2 | 3 | 0.6352892 | 17.28710 | 139429.865 | 92.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3995483 | 10.87226 | 87690.708 | 97.89 | | ^3A2 | 2 | 0.4093619 | 11.13930 | 89844.549 | 97.65 | | ^3A2 | 3 | 0.6225849 | 16.94140 | 136641.592 | 99.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1263237785 2 ^1A1 -124.0744662719 3 ^1A1 -124.0699003732 1 ^3A1 -124.1701274729 2 ^3A1 -124.1200297441 3 ^3A1 -124.0967039365 1 ^1B1 -124.2482526724 2 ^1B1 -124.0431815891 3 ^1B1 -123.9629907072 1 ^3B1 -124.3603695523 2 ^3B1 -124.0594679629 3 ^3B1 -123.9899149486 1 ^1B2 -124.2482526724 2 ^1B2 -124.0431815891 3 ^1B2 -123.9629907072 1 ^3B2 -124.3603695523 2 ^3B2 -124.0594679629 3 ^3B2 -123.9899149486 1 ^1A2 -124.0744664105 2 ^1A2 -124.0743923200 3 ^1A2 -123.8491572123 1 ^3A2 -124.0848981577 2 ^3A2 -124.0750845367 3 ^3A2 -123.8618615156 Total SCF energy: -124.1515734782 Total RSTAR energy: -124.4844464261 Total CCSD energy: -124.4905852126 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3622408 | 9.85707 | 79502.659 | 95.21 | | ^1A1 | 2 | 0.4050855 | 11.02294 | 88905.998 | 71.71 | | ^1A1 | 3 | 0.4097058 | 11.14866 | 89920.031 | 89.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3206953 | 8.72656 | 70384.489 | 99.01 | | ^3A1 | 2 | 0.3718722 | 10.11916 | 81616.508 | 99.20 | | ^3A1 | 3 | 0.3939944 | 10.72113 | 86471.785 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2367386 | 6.44198 | 51958.111 | 94.72 | | ^1B1 | 2 | 0.4383410 | 11.92786 | 96204.723 | 90.63 | | ^1B1 | 3 | 0.5306563 | 14.43989 | 116465.598 | 90.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1308046 | 3.55937 | 28708.292 | 99.49 | | ^3B1 | 2 | 0.4296528 | 11.69145 | 94297.885 | 98.90 | | ^3B1 | 3 | 0.5036842 | 13.70594 | 110545.901 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2367386 | 6.44198 | 51958.111 | 94.72 | | ^1B2 | 2 | 0.4383410 | 11.92786 | 96204.723 | 90.63 | | ^1B2 | 3 | 0.5306563 | 14.43989 | 116465.598 | 90.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1308046 | 3.55937 | 28708.292 | 99.49 | | ^3B2 | 2 | 0.4296528 | 11.69145 | 94297.885 | 98.90 | | ^3B2 | 3 | 0.5036842 | 13.70594 | 110545.901 | 97.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4050845 | 11.02291 | 88905.764 | 62.86 | | ^1A2 | 2 | 0.4207429 | 11.44900 | 92342.392 | 93.54 | | ^1A2 | 3 | 0.4520509 | 12.30093 | 99213.708 | 37.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3994719 | 10.87018 | 87673.954 | 80.45 | | ^3A2 | 2 | 0.4081414 | 11.10609 | 89576.693 | 97.92 | | ^3A2 | 3 | 0.4445400 | 12.09655 | 97565.261 | 73.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1283444392 2 ^1A1 -124.0854996776 3 ^1A1 -124.0808794023 1 ^3A1 -124.1698898830 2 ^3A1 -124.1187130346 3 ^3A1 -124.0965907647 1 ^1B1 -124.2538466392 2 ^1B1 -124.0522442379 3 ^1B1 -123.9599288992 1 ^3B1 -124.3597806089 2 ^3B1 -124.0609324293 3 ^3B1 -123.9869010239 1 ^1B2 -124.2538466392 2 ^1B2 -124.0522442379 3 ^1B2 -123.9599288992 1 ^3B2 -124.3597806089 2 ^3B2 -124.0609324293 3 ^3B2 -123.9869010239 1 ^1A2 -124.0855007405 2 ^1A2 -124.0698423133 3 ^1A2 -124.0385342919 1 ^3A2 -124.0911132799 2 ^3A2 -124.0824437635 3 ^3A2 -124.0460451705 Total SCF energy: -124.1515734782 Total RSTAR energy: -124.4905852126 Total CC3 energy: -124.5032801398 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3547467 | 9.65315 | 77857.896 | 93.94 | | ^1A1 | 2 | 0.3885202 | 10.57217 | 85270.323 | 48.93 | | ^1A1 | 3 | 0.4033412 | 10.97547 | 88523.163 | 84.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3145264 | 8.55870 | 69030.556 | 98.73 | | ^3A1 | 2 | 0.3695008 | 10.05463 | 81096.056 | 99.01 | | ^3A1 | 3 | 0.3911065 | 10.64255 | 85837.946 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2348874 | 6.39161 | 51551.818 | 94.03 | | ^1B1 | 2 | 0.4336512 | 11.80025 | 95175.440 | 88.49 | | ^1B1 | 3 | 0.5164304 | 14.05279 | 113343.378 | 78.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1314706 | 3.57750 | 28854.452 | 99.39 | | ^3B1 | 2 | 0.4255377 | 11.57947 | 93394.730 | 98.59 | | ^3B1 | 3 | 0.4920547 | 13.38949 | 107993.514 | 91.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2348874 | 6.39161 | 51551.818 | 94.03 | | ^1B2 | 2 | 0.4336512 | 11.80025 | 95175.440 | 88.49 | | ^1B2 | 3 | 0.5164304 | 14.05279 | 113343.378 | 78.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1314706 | 3.57750 | 28854.452 | 99.39 | | ^3B2 | 2 | 0.4255377 | 11.57947 | 93394.730 | 98.59 | | ^3B2 | 3 | 0.4920547 | 13.38949 | 107993.514 | 91.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3885198 | 10.57216 | 85270.242 | 38.24 | | ^1A2 | 2 | 0.4141611 | 11.26990 | 90897.846 | 89.76 | | ^1A2 | 3 | 0.4306019 | 11.71727 | 94506.183 | 57.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3760064 | 10.23165 | 82523.865 | 49.62 | | ^3A2 | 2 | 0.4034511 | 10.97846 | 88547.291 | 96.69 | | ^3A2 | 3 | 0.4239017 | 11.53495 | 93035.661 | 89.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1485334582 2 ^1A1 -124.1147599568 3 ^1A1 -124.0999389300 1 ^3A1 -124.1887537824 2 ^3A1 -124.1337793162 3 ^3A1 -124.1121736786 1 ^1B1 -124.2683927702 2 ^1B1 -124.0696289250 3 ^1B1 -123.9868497051 1 ^3B1 -124.3718095798 2 ^3B1 -124.0777424354 3 ^3B1 -124.0112254801 1 ^1B2 -124.2683927702 2 ^1B2 -124.0696289250 3 ^1B2 -123.9868497051 1 ^3B2 -124.3718095798 2 ^3B2 -124.0777424354 3 ^3B2 -124.0112254801 1 ^1A2 -124.1147603249 2 ^1A2 -124.0891190764 3 ^1A2 -124.0726782820 1 ^3A2 -124.1272737407 2 ^3A2 -124.0998289919 3 ^3A2 -124.0793784747 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 13248.231 1368.066 Date and time (Linux) : Wed Oct 9 16:46:59 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 40 minutes 49 seconds Total wall time used in DALTON: 22 minutes 48 seconds Date and time (Linux) : Wed Oct 9 16:46:59 2019 Host name : nazare063.cluster