************************************************************************ *************** 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 Jan 22 18:44:22 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-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 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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 ---------------------------- 17 : 0.00000000 0.00000000 0.07843720 Isotope 1 1 : 0.00000000 0.00000000 -2.72156280 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.7215627969 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.150621 0.000000 1.000000 0.000000 IC 2.150621 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 234992.18 MHz ( 7.838495 cm-1) @ Nuclear repulsion energy : 6.071428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 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 -1.38813034 -3.52827518 -11.76905917 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120185 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.87 seconds Total CPU time used in HERMIT: 3.37 seconds Total wall time used in HERMIT: 0.87 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: 9 3 3 1 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 -104.884288 -10.685276 -8.072520 -2.445829 -0.685549 -0.301842 -0.222224 -0.158249 -0.020371 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:44:23 2020 Host name : nazare095.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 18 @ 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 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 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 0.87 seconds WALL time used in FORMSUP is 0.29 seconds @ 1 -460.018662507 1.43D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004101 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.084698857 2.67D-01 -6.60D-02 5 2 2 0 Virial theorem: -V/T = 1.999564 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.089494969 8.02D-02 -4.80D-03 5 2 2 0 Virial theorem: -V/T = 2.000841 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.090068517 2.30D-02 -5.74D-04 5 2 2 0 Virial theorem: -V/T = 2.000466 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.090171318 6.43D-03 -1.03D-04 5 2 2 0 Virial theorem: -V/T = 2.000508 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.090179975 1.51D-03 -8.66D-06 5 2 2 0 Virial theorem: -V/T = 2.000513 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.090180314 3.20D-04 -3.38D-07 5 2 2 0 Virial theorem: -V/T = 2.000516 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.090180331 8.08D-05 -1.68D-08 5 2 2 0 Virial theorem: -V/T = 2.000515 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.090180332 1.04D-05 -9.39D-10 5 2 2 0 Virial theorem: -V/T = 2.000515 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.090180332 1.02D-06 -1.14D-11 5 2 2 0 Virial theorem: -V/T = 2.000515 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 11 -460.090180332 3.08D-07 -2.27D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.090180331626 3.08D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85642202 -10.57805695 -8.04479878 -1.08613771 -0.58119752 0.06703496 0.24101494 0.25377388 0.37456970 0.52075020 0.66645581 0.93889755 1.00584535 1.10591589 1.46388773 1.47768770 1.50609163 1.50666013 2.11086393 2.22914899 2.24279945 2.44714799 2.55425343 3.10863956 3.45477912 2 B1 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963 1.14047156 1.42491776 1.56175120 1.70769827 1.98112427 2.31186185 2.80974277 3.91799758 4.01775083 4.22494911 4.29852084 4.49246563 4.69967846 6.02742372 6.20635264 7.29735660 8.61580060 3 B2 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963 1.14047156 1.42491776 1.56175120 1.70769827 1.98112427 2.31186185 2.80974277 3.91799758 4.01775083 4.22494911 4.29852084 4.49246563 4.69967846 6.02742372 6.20635264 7.29735660 8.61580060 4 A2 0.52075020 1.47768770 1.50609163 2.22914899 3.94344413 3.96160439 4.01865624 4.32340404 6.37609523 8.16690955 8.71463052 E(LUMO) : 0.06703496 au (symmetry 1) - E(HOMO) : -0.47183608 au (symmetry 2) ------------------------------------------ gap : 0.53887103 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.732 0.508 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.090180331626 @ Nuclear repulsion: 6.071428571429 @ Electronic energy: -466.161608903054 @ Final gradient norm: 0.000000308147 Date and time (Linux) : Wed Jan 22 18:44:23 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 -0.0000 0.0010 -0.2554 -0.6318 -0.5495 0.1582 2 H :s -0.0000 0.0002 -0.0001 0.0086 0.0209 -0.0360 -0.2343 3 H :s -0.0000 -0.0002 -0.0009 0.0731 0.0663 0.3945 2.0186 4 H :s 0.0000 -0.0001 -0.0002 0.0644 0.1059 -1.6144 -1.3437 5 H :pz 0.0001 0.0002 0.0002 -0.0003 -0.0046 -0.0391 -0.0560 6 H :pz -0.0002 -0.0009 -0.0007 -0.0160 -0.0066 0.1633 0.2138 7 H :pz -0.0000 -0.0001 -0.0002 -0.0097 -0.0219 -0.0989 -0.1950 10 H :dzz -0.0000 -0.0000 0.0000 -0.0009 -0.0011 -0.0023 -0.0104 11 H :dxx 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286 12 H :dyy 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286 13 H :dzz -0.0000 -0.0001 -0.0001 -0.0037 -0.0027 -0.0362 -0.1396 14 H :fxxz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209 15 H :fyyz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209 16 H :fzzz 0.0000 0.0001 0.0001 0.0005 -0.0009 -0.0156 -0.0245 17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0044 18 Cl :s -0.0024 1.0035 -0.0015 0.0022 0.0082 0.0100 -0.0787 19 Cl :s -0.0063 0.0104 0.0082 -0.9508 0.2431 0.2592 -0.2106 20 Cl :s -0.0012 -0.0095 0.0008 -0.0206 -0.0283 -0.1011 1.3980 21 Cl :s 0.0035 0.0171 -0.0008 0.0379 0.0156 -0.4813 -0.9844 22 Cl :s 0.0015 -0.0009 -0.0020 0.0237 0.1600 1.9617 -2.7910 23 Cl :pz 0.0026 0.0052 -0.9883 -0.0040 -0.0151 0.1224 -0.1636 24 Cl :pz 0.0084 0.0283 0.0373 0.0398 0.7149 -0.0372 -0.3499 25 Cl :pz -0.0049 -0.0179 -0.0238 -0.0059 0.0023 -0.5791 0.8531 26 Cl :pz -0.0051 -0.0177 -0.0249 0.0129 0.0254 0.9473 -1.5672 27 Cl :pz -0.0019 -0.0065 -0.0079 -0.0089 -0.0448 -0.9568 0.6874 28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156 29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156 30 Cl :dzz 0.0006 -0.0002 0.0010 -0.0044 -0.0209 -0.0226 0.1002 31 Cl :dxx 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080 32 Cl :dyy 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080 33 Cl :dzz -0.0001 -0.0044 -0.0055 0.0001 0.0100 0.0060 0.1182 34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062 35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062 36 Cl :dzz 0.0001 -0.0009 0.0000 -0.0068 -0.0363 -0.1412 0.6696 40 Cl :fxxz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075 41 Cl :fyyz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075 42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0005 0.0003 -0.1362 0.1917 44 Cl :g500 0.0000 -0.0014 -0.0003 0.0002 0.0031 0.0040 0.0148 45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252 47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252 48 Cl :g500 0.0000 0.0001 0.0005 -0.0012 -0.0040 -0.0054 0.0249 Orbital 8 9 10 11 12 13 14 1 H :s -0.0536 0.2328 0.0000 -0.3374 0.3448 0.9759 -2.1758 2 H :s -0.0789 0.0034 -0.0000 -0.1900 -0.0304 -0.0531 -1.3799 3 H :s 0.7937 -0.1617 0.0000 2.0736 1.4409 2.9267 6.8842 4 H :s -0.8833 -2.9503 -0.0000 -0.5114 -0.3797 2.1220 0.1724 5 H :pz 0.0259 -0.1758 0.0000 -0.4997 0.0586 0.5122 0.2791 6 H :pz -0.0835 0.5924 -0.0000 1.8381 -0.2320 -1.8616 -1.0382 7 H :pz 0.2052 -0.7273 0.0000 -1.0273 1.0870 3.8973 1.4686 8 H :dxx -0.0013 -0.0047 0.0008 -0.0061 0.0058 0.0151 -0.0208 9 H :dyy -0.0013 -0.0047 -0.0008 -0.0061 0.0058 0.0151 -0.0208 10 H :dzz -0.0033 0.0017 -0.0000 -0.0097 -0.0022 -0.0108 -0.0348 11 H :dxx -0.0369 -0.0045 -0.0056 -0.1051 0.0044 -0.0012 -0.5270 12 H :dyy -0.0369 -0.0045 0.0056 -0.1051 0.0044 -0.0012 -0.5270 13 H :dzz -0.0405 -0.0333 -0.0000 -0.0993 0.0784 0.2821 -0.4716 14 H :fxxz 0.0105 -0.0703 0.0008 -0.1794 0.0235 0.1920 0.1043 15 H :fyyz 0.0105 -0.0703 -0.0008 -0.1794 0.0235 0.1920 0.1043 16 H :fzzz 0.0066 -0.0585 0.0000 -0.1916 0.0249 0.1992 0.0952 17 Cl :s 0.0119 0.0068 -0.0000 -0.0034 0.0295 -0.0116 -0.0040 18 Cl :s 0.1992 0.1186 -0.0000 -0.0645 0.5630 -0.2285 -0.0759 19 Cl :s 0.2663 0.1063 -0.0000 -0.1862 2.1122 -0.9278 -0.2215 20 Cl :s -4.0444 -2.7167 -0.0000 1.5735 -11.0384 5.5486 1.6014 21 Cl :s 1.8399 -0.2973 0.0000 -1.0983 12.0951 -5.2315 -2.3676 22 Cl :s 10.6272 11.5284 0.0000 -3.0296 14.1556 -12.9015 -2.5631 23 Cl :pz -0.4024 0.8304 -0.0000 -0.4593 -0.3304 -0.1016 -0.9376 24 Cl :pz -1.6506 3.3627 -0.0000 -1.5937 -0.7986 0.1059 -3.0053 25 Cl :pz 2.0731 -3.8234 0.0000 2.2759 2.5158 1.4328 5.3694 26 Cl :pz -3.8073 6.3847 0.0000 -4.1830 -4.9771 -2.0484 -9.3835 27 Cl :pz 1.2391 -3.9525 0.0000 1.4055 0.7877 2.3338 2.2414 28 Cl :dxx -0.1172 -0.0653 -0.0682 0.0865 -0.2916 0.1412 0.0727 29 Cl :dyy -0.1172 -0.0653 0.0682 0.0865 -0.2916 0.1412 0.0727 30 Cl :dzz -0.1055 -0.0897 0.0000 -0.0514 -0.2670 0.0460 -0.0150 31 Cl :dxx -0.5319 -0.3878 -0.0529 0.2103 -1.4767 0.7453 0.1494 32 Cl :dyy -0.5319 -0.3878 0.0529 0.2103 -1.4767 0.7453 0.1494 33 Cl :dzz -0.5651 -0.3271 -0.0000 0.1859 -1.5205 0.9308 0.3248 34 Cl :dxx -1.8169 -1.6704 -0.4864 0.8764 -3.4579 2.4351 0.3801 35 Cl :dyy -1.8169 -1.6704 0.4864 0.8764 -3.4579 2.4351 0.3801 36 Cl :dzz -1.9295 -1.2773 -0.0000 0.0454 -4.1914 0.4055 0.1382 37 Cl :fxxz 0.0175 -0.0234 -0.0003 0.0136 0.0318 0.0302 0.0461 38 Cl :fyyz 0.0175 -0.0234 0.0003 0.0136 0.0318 0.0302 0.0461 39 Cl :fzzz 0.0098 -0.0080 -0.0000 0.0111 0.0201 0.0039 0.0297 40 Cl :fxxz 0.4959 -0.8255 0.0050 0.5211 0.7039 0.4178 1.2903 41 Cl :fyyz 0.4959 -0.8255 -0.0050 0.5211 0.7039 0.4178 1.2903 42 Cl :fzzz 0.5140 -0.8888 0.0000 0.5504 0.7956 0.6675 1.4324 43 Cl :g500 -0.0323 -0.0160 0.0084 0.0113 -0.0836 0.0343 0.0249 44 Cl :g500 -0.0646 -0.0319 -0.0000 0.0226 -0.1672 0.0686 0.0498 45 Cl :g500 -0.0597 -0.0482 0.0071 0.0305 -0.1472 0.0708 0.0063 46 Cl :g500 -0.0323 -0.0160 -0.0084 0.0113 -0.0836 0.0343 0.0249 47 Cl :g500 -0.0597 -0.0482 -0.0071 0.0305 -0.1472 0.0708 0.0063 48 Cl :g500 -0.0261 -0.0299 0.0000 0.0136 -0.0728 0.0086 -0.0079 Orbital 15 1 H :s -0.0944 2 H :s -0.6231 3 H :s 3.0461 4 H :s -0.6273 5 H :pz 0.7307 6 H :pz -2.9348 7 H :pz 2.2745 11 H :dxx -0.1500 12 H :dyy -0.1500 13 H :dzz -0.0220 14 H :fxxz 0.2489 15 H :fyyz 0.2489 16 H :fzzz 0.3046 18 Cl :s 0.1373 19 Cl :s 0.5265 20 Cl :s -3.5563 21 Cl :s 2.6900 22 Cl :s 5.7803 23 Cl :pz 2.3593 24 Cl :pz 7.7651 25 Cl :pz -12.0174 26 Cl :pz 22.0398 27 Cl :pz -3.7781 28 Cl :dxx 0.1186 29 Cl :dyy 0.1186 30 Cl :dzz -0.4987 31 Cl :dxx -0.8182 32 Cl :dyy -0.8182 33 Cl :dzz 0.2761 34 Cl :dxx -1.5421 35 Cl :dyy -1.5421 36 Cl :dzz -1.3677 37 Cl :fxxz -0.0793 38 Cl :fyyz -0.0793 39 Cl :fzzz -0.0520 40 Cl :fxxz -2.7381 41 Cl :fyyz -2.7381 42 Cl :fzzz -2.8531 43 Cl :g500 0.0381 44 Cl :g500 0.0762 45 Cl :g500 -0.1272 46 Cl :g500 0.0381 47 Cl :g500 -0.1272 48 Cl :g500 -0.1683 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306 2 H :px -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936 3 H :px -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205 4 H :dxz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154 5 H :dxz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270 6 H :fxxx 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407 7 H :fxyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407 8 H :fxzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504 9 Cl :px -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323 10 Cl :px 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006 11 Cl :px 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555 12 Cl :px 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153 13 Cl :px 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533 14 Cl :dxz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393 15 Cl :dxz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069 16 Cl :dxz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551 17 Cl :fxxx -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051 18 Cl :fxyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051 19 Cl :fxzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134 20 Cl :fxxx -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313 21 Cl :fxyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313 22 Cl :fxzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081 23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481 24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481 25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.7038 -2.1359 -0.1766 -0.1049 2 H :px -0.0000 2.7118 8.1366 0.6709 0.3758 3 H :px -0.0000 -1.3423 -1.5509 -0.2217 -1.1810 4 H :dxz 0.0000 -0.0031 0.0175 0.0082 0.1497 5 H :dxz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253 6 H :fxxx 0.0009 -0.2618 -0.8116 -0.0673 -0.0411 7 H :fxyy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411 8 H :fxzz 0.0000 -0.2898 -0.7956 -0.0641 -0.0382 9 Cl :px -0.0000 0.0726 -0.3017 0.9974 0.2560 10 Cl :px -0.0000 0.1833 -1.0698 4.6385 0.8214 11 Cl :px 0.0000 -0.0903 1.6836 -11.3842 -0.3493 12 Cl :px 0.0000 -0.2825 -3.1302 30.7985 -0.7362 13 Cl :px 0.0000 0.2741 0.6928 -2.6929 -0.0438 14 Cl :dxz 0.0000 0.5423 0.1581 0.0271 -0.2231 15 Cl :dxz -0.0000 -0.8841 -0.2018 -0.0564 0.3416 16 Cl :dxz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525 17 Cl :fxxx -0.0216 0.0162 0.0037 -0.1840 0.0265 18 Cl :fxyy 0.0649 0.0162 0.0037 -0.1840 0.0265 19 Cl :fxzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646 20 Cl :fxxx 0.2167 -0.1070 0.5229 -4.2012 -0.0040 21 Cl :fxyy -0.6501 -0.1070 0.5229 -4.2012 -0.0040 22 Cl :fxzz -0.0000 0.6450 0.0657 -4.1667 0.7976 23 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539 24 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539 25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306 2 H :py -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936 3 H :py -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205 4 H :dyz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154 5 H :dyz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270 6 H :fxxy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407 7 H :fyyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407 8 H :fyzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504 9 Cl :py -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323 10 Cl :py 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006 11 Cl :py 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555 12 Cl :py 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153 13 Cl :py 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533 14 Cl :dyz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393 15 Cl :dyz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069 16 Cl :dyz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551 17 Cl :fxxy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051 18 Cl :fyyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051 19 Cl :fyzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134 20 Cl :fxxy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313 21 Cl :fyyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313 22 Cl :fyzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081 23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481 24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481 25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.7038 -2.1359 -0.1766 -0.1049 2 H :py -0.0000 2.7118 8.1366 0.6709 0.3758 3 H :py -0.0000 -1.3423 -1.5509 -0.2217 -1.1810 4 H :dyz 0.0000 -0.0031 0.0175 0.0082 0.1497 5 H :dyz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253 6 H :fxxy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411 7 H :fyyy 0.0009 -0.2618 -0.8116 -0.0673 -0.0411 8 H :fyzz -0.0000 -0.2898 -0.7956 -0.0641 -0.0382 9 Cl :py -0.0000 0.0726 -0.3017 0.9974 0.2560 10 Cl :py -0.0000 0.1833 -1.0698 4.6385 0.8214 11 Cl :py 0.0000 -0.0903 1.6836 -11.3842 -0.3493 12 Cl :py 0.0000 -0.2825 -3.1302 30.7985 -0.7362 13 Cl :py 0.0000 0.2741 0.6928 -2.6929 -0.0438 14 Cl :dyz -0.0000 0.5423 0.1581 0.0271 -0.2231 15 Cl :dyz -0.0000 -0.8841 -0.2018 -0.0564 0.3416 16 Cl :dyz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525 17 Cl :fxxy 0.0649 0.0162 0.0037 -0.1840 0.0265 18 Cl :fyyy -0.0216 0.0162 0.0037 -0.1840 0.0265 19 Cl :fyzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646 20 Cl :fxxy -0.6501 -0.1070 0.5229 -4.2012 -0.0040 21 Cl :fyyy 0.2167 -0.1070 0.5229 -4.2012 -0.0040 22 Cl :fyzz -0.0000 0.6450 0.0657 -4.1667 0.7976 23 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539 24 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539 25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0016 -0.0091 0.0362 -0.1378 -0.0000 0.0264 -0.0053 2 H :dxy 0.0113 0.0525 -0.2470 1.0907 0.0000 -0.2261 0.1031 3 H :fxyz -0.0016 -0.0079 0.0063 -0.0082 0.0000 0.1543 -0.0326 4 Cl :dxy 0.1364 -0.9161 -0.1272 0.0444 0.0000 -0.1647 -0.3456 5 Cl :dxy 0.1059 1.5971 0.2378 -0.0886 -0.0000 -0.9130 -2.2967 6 Cl :dxy 0.9729 1.0004 0.1998 -0.2501 0.0000 -0.1916 -0.5887 7 Cl :fxyz 0.0006 0.0160 -0.0940 -0.0281 0.0000 -0.2213 0.1280 8 Cl :fxyz -0.0100 -0.1208 0.9574 0.5277 -0.0000 0.0747 -0.0415 9 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 -0.2887 0.0628 0.4392 10 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 0.2887 0.0628 0.4392 11 Cl :g500 -0.0142 -0.2982 -0.0474 0.0652 0.0000 0.7297 0.1528 Orbital 8 9 10 1 H :dxy 0.0041 0.0747 -1.2386 2 H :dxy -0.1813 0.1193 0.6805 3 H :fxyz 0.0171 1.0208 0.1086 4 Cl :dxy 0.0140 0.1080 -0.1375 5 Cl :dxy 0.0527 -0.1820 0.4807 6 Cl :dxy 0.0536 -0.0259 -0.0995 7 Cl :fxyz 1.2486 -0.0351 -0.0536 8 Cl :fxyz -0.7413 0.2100 0.1478 9 Cl :g500 -0.0353 0.0458 -0.0362 10 Cl :g500 -0.0353 0.0458 -0.0362 11 Cl :g500 0.1307 -0.2283 -0.1052 Total CPU time used in SIRIUS : 1.82 seconds Total wall time used in SIRIUS : 0.53 seconds Date and time (Linux) : Wed Jan 22 18:44:23 2020 Host name : nazare095.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 -104.8564 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5781 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0448 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0435 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0435 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.3168583741048678 Iter. 1: Coupled cluster CC2 energy : -460.3168262907391863 Iter. 2: Coupled cluster CC2 energy : -460.3176318721260714 Iter. 3: Coupled cluster CC2 energy : -460.3177340879457802 Iter. 4: Coupled cluster CC2 energy : -460.3177272467634680 Iter. 5: Coupled cluster CC2 energy : -460.3177263250598230 Iter. 6: Coupled cluster CC2 energy : -460.3177266016236331 Iter. 7: Coupled cluster CC2 energy : -460.3177265208527160 Iter. 8: Coupled cluster CC2 energy : -460.3177265109268887 CC2 energy converged to within 0.10D-07 is -460.317726510927 Final 2-norm of the CC vector function: 1.63455824D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0901803316 Total MP2 energy: -460.3168583741 Total CC2 energy: -460.3177265109 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4029566232 10.9650074940 2 0.5050008436 13.7417719811 3 0.5431692636 14.7803875231 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.914769887720354 @@ 1 2 -459.812725667343102 @@ 1 3 -459.774557247318000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9356 % Double Excitation Contribution : 3.0644 % ||T1||/||T2|| : 5.6243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.929927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.048187 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.041912 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.036472 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.035571 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.035571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1677 % Double Excitation Contribution : 2.8323 % ||T1||/||T2|| : 5.8572 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 | 87 | | 0.679819 | | 3 3 | 1 1 | 110 | | -0.679819 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047117 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3877 % Double Excitation Contribution : 3.6123 % ||T1||/||T2|| : 5.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.221282 | | 1 1 | 2 2 | 45 | | -0.572803 | | 1 1 | 3 2 | 46 | | 0.379394 | | 2 2 | 1 1 | 87 | | 0.411993 | | 2 2 | 2 1 | 88 | | -0.213690 | | 3 3 | 1 1 | 110 | | 0.411993 | | 3 3 | 2 1 | 111 | | -0.213690 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.043833 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.043833 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.046329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038012 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2804361134 7.6310548280 2 0.4709325205 12.8147257522 3 0.4909778881 13.3601879529 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.037290397530398 @@ 1 2 -459.846793990428750 @@ 1 3 -459.826748622782588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4345 % Double Excitation Contribution (+/-): 0.1559 % / 0.4096 % ||T1||/||T2|| : 13.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.896451 | | 1 1 | 2 2 | 45 | | -0.342821 | | 1 1 | 4 2 | 47 | | -0.240479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.017535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2261 % Double Excitation Contribution (+/-): 0.2990 % / 0.4749 % ||T1||/||T2|| : 11.3229 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 | 87 | | 0.658704 | | 2 2 | 2 1 | 88 | | -0.208287 | | 3 3 | 1 1 | 110 | | 0.658704 | | 3 3 | 2 1 | 111 | | -0.208287 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0736 % Double Excitation Contribution (+/-): 0.2527 % / 0.6737 % ||T1||/||T2|| : 10.3416 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 | 87 | | -0.669143 | | 2 2 | 2 1 | 88 | | 0.202117 | | 3 3 | 1 1 | 110 | | 0.669143 | | 3 3 | 2 1 | 111 | | -0.202117 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.034918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019250 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375638176 6.4644403152 2 0.4268638149 11.6155552717 3 0.4703210360 12.7980864133 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.080162693322393 @@ 2 2 -459.890862696057752 @@ 2 3 -459.847405474901450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0450 % Double Excitation Contribution : 3.9550 % ||T1||/||T2|| : 4.9279 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 | 47 | | 0.933109 | | 1 2 | 2 1 | 48 | | -0.228207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.084431 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.041691 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.039778 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.047027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196005 Printed all double excitations greater than 0.039774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1033 % Double Excitation Contribution : 3.8967 % ||T1||/||T2|| : 4.9662 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 | 47 | | 0.210883 | | 1 2 | 2 1 | 48 | | 0.890881 | | 1 2 | 3 1 | 49 | | -0.316940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.047515 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.064959 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4520 % Double Excitation Contribution : 3.5480 % ||T1||/||T2|| : 5.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.301772 | | 1 2 | 3 1 | 49 | | 0.924560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.070813 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.053495 | | 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.039064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037672 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2161488408 5.8817091541 2 0.4088291523 11.1248071388 3 0.4612070526 12.5500823081 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.101577670107304 @@ 2 2 -459.908897358649995 @@ 2 3 -459.856519458345588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9773 % Double Excitation Contribution (+/-): 0.2223 % / 0.8003 % ||T1||/||T2|| : 9.8379 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 | 47 | | 0.931255 | | 1 2 | 2 1 | 48 | | -0.269551 | | 1 2 | 4 1 | 50 | | -0.203659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.035167 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8964 % Double Excitation Contribution (+/-): 0.3215 % / 0.7821 % ||T1||/||T2|| : 9.4664 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 | 47 | | 0.232969 | | 1 2 | 2 1 | 48 | | 0.866747 | | 1 2 | 3 1 | 49 | | -0.380722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022505 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.028953 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.029795 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.022074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8452 % Double Excitation Contribution (+/-): 0.3357 % / 0.8191 % ||T1||/||T2|| : 9.2518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.353892 | | 1 2 | 3 1 | 49 | | 0.911127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.029385 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026112 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.023213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021492 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375638176 6.4644403152 2 0.4268638149 11.6155552717 3 0.4703210360 12.7980864133 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.080162693322393 @@ 3 2 -459.890862696057752 @@ 3 3 -459.847405474901450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0450 % Double Excitation Contribution : 3.9550 % ||T1||/||T2|| : 4.9279 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 | 58 | | 0.933109 | | 1 3 | 2 1 | 59 | | -0.228207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.047027 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.084431 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.041691 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.039778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196005 Printed all double excitations greater than 0.039774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1033 % Double Excitation Contribution : 3.8967 % ||T1||/||T2|| : 4.9662 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 | 58 | | 0.210883 | | 1 3 | 2 1 | 59 | | 0.890881 | | 1 3 | 3 1 | 60 | | -0.316940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.047515 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.064959 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4520 % Double Excitation Contribution : 3.5480 % ||T1||/||T2|| : 5.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.301772 | | 1 3 | 3 1 | 60 | | 0.924560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.039064 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.053495 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.070813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037672 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2161488408 5.8817091541 2 0.4088291523 11.1248071388 3 0.4612070526 12.5500823081 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.101577670107304 @@ 3 2 -459.908897358650052 @@ 3 3 -459.856519458345588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9773 % Double Excitation Contribution (+/-): 0.2223 % / 0.8003 % ||T1||/||T2|| : 9.8379 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 | 58 | | 0.931255 | | 1 3 | 2 1 | 59 | | -0.269551 | | 1 3 | 4 1 | 61 | | -0.203659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025020 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.035167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8964 % Double Excitation Contribution (+/-): 0.3215 % / 0.7821 % ||T1||/||T2|| : 9.4664 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 | 58 | | 0.232969 | | 1 3 | 2 1 | 59 | | 0.866747 | | 1 3 | 3 1 | 60 | | -0.380722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022505 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.028953 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.029795 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.022074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8452 % Double Excitation Contribution (+/-): 0.3357 % / 0.8191 % ||T1||/||T2|| : 9.2518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.353892 | | 1 3 | 3 1 | 60 | | 0.911127 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.023213 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026112 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.029385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021492 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5050007452 13.7417693043 2 0.5075272666 13.8105194480 3 0.5500865671 14.9686169265 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.812725765715186 @@ 4 2 -459.810199244344915 @@ 4 3 -459.767639943812753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6745 % Double Excitation Contribution : 3.3255 % ||T1||/||T2|| : 5.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.678088 | | 3 2 | 1 1 | 23 | | 0.678096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043758 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050240 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043758 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196646 Printed all double excitations greater than 0.036472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8226 % Double Excitation Contribution : 3.1774 % ||T1||/||T2|| : 5.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671140 | | 3 2 | 1 1 | 23 | | -0.671138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041102 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041102 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041102 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0000 % Double Excitation Contribution : 3.0000 % ||T1||/||T2|| : 5.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.666413 | | 3 2 | 2 1 | 24 | | 0.666393 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008593 | | 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | 0.007605 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008592 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010222 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.007030 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.008496 | | 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | -0.007605 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010224 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.007030 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.008496 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009657 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011127 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027925 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.011613 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.011851 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.008518 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027926 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.011851 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.014487 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.014487 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027927 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.011851 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.014487 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009657 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.008518 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011127 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027927 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.011613 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.011851 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.014487 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.014836 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.009652 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.014836 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.014836 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.009652 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.009652 | | 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | 0.007169 | | 4 1 2 2 | 5 24 1 1 | 51 70 | 6951 | 0.006941 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.006941 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007169 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007169 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.014837 | | 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | -0.007168 | | 1 1 3 2 | 2 16 1 1 | 59 62 | 6159 | 0.006941 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.009653 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.006941 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014640 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007381 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.012455 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.028211 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014801 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.011108 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.007124 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.021263 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.009558 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.012851 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.022129 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012631 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010167 | | 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | 0.008040 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.011217 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.008196 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.009062 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.011512 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008489 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014640 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007381 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008202 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.008485 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012362 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.017285 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008733 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.009530 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.008202 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.011512 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008202 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.012455 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | 0.009073 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014640 | | 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | -0.007850 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | 0.007381 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.030439 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.009558 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.015060 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.011512 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.007267 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.011512 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.007624 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.008806 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.008485 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012362 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008734 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.009530 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.008202 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.008806 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.012455 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | -0.009073 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014641 | | 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | 0.007851 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | 0.007381 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.021264 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.009558 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.012852 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.011513 | | 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | -0.008040 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.011217 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.008196 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.009063 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.011513 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.007625 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008489 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.012455 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.028213 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014801 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.011108 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.017284 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.030440 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.009558 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.015061 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.011513 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.007125 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.022129 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012632 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010168 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.007267 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.011513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.006928 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4909773129 13.3601723005 2 0.5088976848 13.8478104248 3 0.5278994363 14.3648743852 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.826749197997628 @@ 4 2 -459.808828826122522 @@ 4 3 -459.789827074633251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0736 % Double Excitation Contribution (+/-): 0.2527 % / 0.6737 % ||T1||/||T2|| : 10.3415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669144 | | 2 3 | 2 1 | 47 | | -0.202121 | | 3 2 | 1 1 | 23 | | 0.669142 | | 3 2 | 2 1 | 24 | | -0.202115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.008587 | | 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.004023 | | 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.004486 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.005027 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.005027 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.008587 | | 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.004023 | | 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.004486 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004186 | | 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | -0.005177 | | 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | -0.010786 | | 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | 0.005417 | | 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | -0.004457 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.003983 | | 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.005179 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | -0.007655 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.012587 | | 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | -0.006718 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.004006 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | -0.007655 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.012587 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.004007 | | 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | 0.006718 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004187 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.003983 | | 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | 0.005177 | | 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.005179 | | 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | -0.010786 | | 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | -0.005416 | | 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.004457 | | 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | 0.004891 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005406 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.008105 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.004203 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005636 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006516 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005405 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.009628 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.008104 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | 0.005049 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.004202 | | 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | -0.004892 | | 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.009374 | | 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | 0.004380 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.015883 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.008797 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.008240 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004586 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004662 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005099 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006534 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | -0.003972 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004566 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.004033 | | 4 1 1 1 | 10 8 1 2 | 10 51 | (-) 13410 | 0.003940 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.013224 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.016077 | | 3 1 2 1 | 3 1 1 2 | 25 44 | (+) 12949 | 0.003892 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.009114 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.009712 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | 0.008136 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | -0.010303 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | 0.004658 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | -0.005010 | | 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | -0.003871 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.010641 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008678 | | 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | -0.005111 | | 3 1 2 1 | 8 2 1 2 | 30 45 | (+) 13022 | -0.004557 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.004196 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (+) 12905 | -0.004387 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | 0.008400 | | 2 1 3 1 | 5 43 1 1 | 50 43 | (+) 12906 | -0.004097 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005804 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.005586 | | 2 1 3 1 | 7 43 1 1 | 52 43 | (+) 12908 | 0.004677 | | 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | -0.005440 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | -0.005914 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | -0.006891 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | -0.005325 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | 0.004540 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019038 | | 4 2 1 2 | 1 3 1 1 | 1 89 | (+) 15985 | 0.003892 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.009114 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.009712 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | 0.008137 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | -0.010305 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | 0.004658 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | -0.005011 | | 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | -0.003871 | | 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.009374 | | 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | 0.004380 | | 4 2 1 2 | 11 19 1 1 | 11 105 | (+) 17083 | 0.004557 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (+) 15941 | -0.004387 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | 0.008401 | | 3 2 2 2 | 4 2 1 1 | 26 88 | (+) 15942 | -0.004097 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005805 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.005586 | | 3 2 2 2 | 6 2 1 1 | 28 88 | (+) 15944 | 0.004677 | | 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | -0.005441 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | 0.005914 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | 0.006891 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | -0.005325 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | 0.004540 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.015882 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.004034 | | 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.010640 | | 3 2 2 2 | 9 9 1 1 | 31 95 | (-) 16423 | 0.003940 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.013222 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.016075 | | 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008678 | | 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | -0.005110 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019037 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.008796 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.008241 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004586 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004663 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.004196 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005100 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006535 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | -0.003973 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.003850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9373 % Double Excitation Contribution (+/-): 0.2674 % / 0.7952 % ||T1||/||T2|| : 9.6490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.680873 | | 3 2 | 1 1 | 23 | | 0.680875 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024164 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1844 % Double Excitation Contribution (+/-): 0.2155 % / 0.6001 % ||T1||/||T2|| : 11.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.660055 | | 3 2 | 2 1 | 24 | | 0.660049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004130 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004081 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004130 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004964 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004107 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004081 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004963 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004108 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004023 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008578 | | 4 2 2 1 | 6 2 1 1 | 52 2 | (-) 152 | 0.003620 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.005070 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.004665 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004645 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.004392 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.003791 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005822 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012981 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005743 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006585 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.003791 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005822 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012981 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005744 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006585 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.004664 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.004393 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004023 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008578 | | 3 1 1 2 | 2 17 1 1 | 2 63 | (-) 6202 | -0.003620 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004645 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.005071 | | 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | -0.003686 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004482 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.007735 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.003613 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.007027 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.007734 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004698 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.003614 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004744 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005363 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004744 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004070 | | 4 1 2 2 | 6 23 1 1 | 52 69 | (+) 6852 | 0.003707 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.004695 | | 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | 0.003687 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004482 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.004695 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005661 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.014279 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.012915 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007496 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006808 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005320 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010201 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003911 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.003673 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004213 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006188 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005967 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.010023 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | 0.004036 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005721 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.004610 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003931 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004189 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.003838 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003845 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004129 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.003648 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004493 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007512 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005883 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007620 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.008065 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004234 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004560 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.004018 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.005675 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006361 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.004349 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006265 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007188 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | 0.003781 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.003646 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014319 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003649 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006724 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004129 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.003818 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.003649 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004493 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005884 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004234 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004560 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.004018 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005665 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.004349 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006264 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007187 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | 0.003781 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.003646 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007512 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010201 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003911 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006188 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.005675 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003932 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.003674 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004192 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004213 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.003838 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003846 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.003817 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004128 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006368 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.014276 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.012911 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007497 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006807 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005321 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007620 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.008066 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014319 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003650 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006724 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004129 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005972 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.010029 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | 0.004039 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005723 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.004611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.003612 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3177265109268887 Iter. 1: Coupled cluster CCSD energy : -460.3308312432629918 Iter. 2: Coupled cluster CCSD energy : -460.3360692534884606 Iter. 3: Coupled cluster CCSD energy : -460.3361061996910166 Iter. 4: Coupled cluster CCSD energy : -460.3361078835735043 Iter. 5: Coupled cluster CCSD energy : -460.3361126339108296 Iter. 6: Coupled cluster CCSD energy : -460.3361122793355094 Iter. 7: Coupled cluster CCSD energy : -460.3361127016638079 Iter. 8: Coupled cluster CCSD energy : -460.3361127843219265 Iter. 9: Coupled cluster CCSD energy : -460.3361127225680889 Iter. 10: Coupled cluster CCSD energy : -460.3361126969061274 Iter. 11: Coupled cluster CCSD energy : -460.3361126957490228 CCSD energy converged to within 0.10D-07 is -460.336112695749 Final 2-norm of the CC vector function: 2.55772836D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0901803316 Total RSTAR energy: -460.3177265109 Total CCSD energy: -460.3361126957 +--------------------------------------------+ ! 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: 21356 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 0.4002549144 10.8914902585 2 0.5016616528 13.6509079777 3 0.5409661359 14.7204373677 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.935857781318248 @@ 1 2 -459.834451042951400 @@ 1 3 -459.795146559881459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2727 % Double Excitation Contribution : 4.7273 % ||T1||/||T2|| : 4.4893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.915884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.072516 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049076 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.048786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0878 % Double Excitation Contribution : 3.9122 % ||T1||/||T2|| : 4.9559 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 | 87 | | 0.674565 | | 3 3 | 1 1 | 110 | | -0.674565 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051810 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.051810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196049 Printed all double excitations greater than 0.039559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0298 % Double Excitation Contribution : 4.9702 % ||T1||/||T2|| : 4.3726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.220002 | | 1 1 | 2 2 | 45 | | -0.599238 | | 1 1 | 3 2 | 46 | | 0.396331 | | 2 2 | 1 1 | 87 | | 0.373799 | | 2 2 | 2 1 | 88 | | -0.217148 | | 3 3 | 1 1 | 110 | | 0.373799 | | 3 3 | 2 1 | 111 | | -0.217148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.013981 | | 1 1 1 1 | 2 1 2 1 | 45 1 | 991 | 0.015856 | | 1 1 1 1 | 4 1 2 1 | 47 1 | 1082 | 0.013172 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.010046 | | 1 1 1 1 | 2 2 2 1 | 45 2 | 992 | 0.037624 | | 1 1 1 1 | 3 2 2 1 | 46 2 | 1037 | -0.013745 | | 1 1 1 1 | 6 2 2 1 | 49 2 | 1178 | -0.016809 | | 1 1 1 1 | 2 3 2 1 | 45 3 | 993 | -0.024411 | | 1 1 1 1 | 3 3 2 1 | 46 3 | 1038 | 0.011356 | | 1 1 1 1 | 2 6 2 1 | 45 6 | 996 | -0.014575 | | 1 1 1 1 | 2 7 2 1 | 45 7 | 997 | 0.009621 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.042746 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.038075 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.019697 | | 1 1 1 1 | 7 1 2 2 | 50 44 | 1269 | -0.009292 | | 1 1 1 1 | 8 1 2 2 | 51 44 | 1319 | 0.016486 | | 1 1 1 1 | 9 1 2 2 | 52 44 | 1370 | -0.022876 | | 1 1 1 1 | 10 1 2 2 | 53 44 | 1422 | 0.014406 | | 1 1 1 1 | 3 2 2 2 | 46 45 | 1080 | -0.009647 | | 1 1 1 1 | 4 2 2 2 | 47 45 | 1126 | -0.019061 | | 1 1 1 1 | 6 2 2 2 | 49 45 | 1221 | -0.013930 | | 1 1 1 1 | 13 2 2 2 | 56 45 | 1585 | 0.009339 | | 1 1 1 1 | 3 3 2 2 | 46 46 | 1081 | -0.014651 | | 1 1 1 1 | 9 3 2 2 | 52 46 | 1372 | 0.013605 | | 1 1 1 1 | 6 4 2 2 | 49 47 | 1223 | -0.015411 | | 2 1 2 1 | 1 1 1 1 | 87 1 | 3742 | -0.009852 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.026676 | | 2 1 2 1 | 3 2 1 1 | 89 2 | 3918 | 0.012426 | | 2 1 2 1 | 5 2 1 1 | 91 2 | 4097 | -0.013951 | | 2 1 2 1 | 2 3 1 1 | 88 3 | 3831 | 0.013071 | | 2 1 2 1 | 5 3 1 1 | 91 3 | 4098 | 0.010178 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.043049 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.022008 | | 2 1 2 1 | 1 2 1 2 | 87 45 | 3786 | -0.021560 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.013977 | | 2 1 2 1 | 4 2 1 2 | 90 45 | 4050 | -0.012931 | | 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.010359 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.014531 | | 2 1 2 1 | 4 3 1 2 | 90 46 | 4051 | 0.011645 | | 2 1 2 1 | 1 4 1 2 | 87 47 | 3788 | 0.016421 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.015200 | | 3 1 3 1 | 1 1 1 1 | 110 1 | 5996 | -0.009852 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.026676 | | 3 1 3 1 | 3 2 1 1 | 112 2 | 6218 | 0.012426 | | 3 1 3 1 | 5 2 1 1 | 114 2 | 6443 | -0.013951 | | 3 1 3 1 | 2 3 1 1 | 111 3 | 6108 | 0.013071 | | 3 1 3 1 | 5 3 1 1 | 114 3 | 6444 | 0.010178 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.043049 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.022008 | | 3 1 3 1 | 1 2 1 2 | 110 45 | 6040 | -0.021560 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.013977 | | 3 1 3 1 | 4 2 1 2 | 113 45 | 6373 | -0.012931 | | 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | 0.010359 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.014531 | | 3 1 3 1 | 4 3 1 2 | 113 46 | 6374 | 0.011645 | | 3 1 3 1 | 1 4 1 2 | 110 47 | 6042 | 0.016421 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.015200 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.027433 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.009511 | | 2 2 2 2 | 4 1 1 1 | 90 87 | 4092 | 0.009425 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.009828 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.009225 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.038326 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.027433 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.009511 | | 3 3 3 3 | 4 1 1 1 | 113 110 | 6438 | 0.009425 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.009828 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.009225 | | 2 2 1 1 | 2 1 2 1 | 25 1 | 9079 | 0.013430 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.009244 | | 2 2 1 1 | 2 1 2 2 | 25 24 | 9102 | -0.019055 | | 2 2 1 1 | 7 2 2 2 | 30 25 | 9238 | 0.009095 | | 1 2 2 1 | 5 1 1 1 | 51 1 | 10054 | 0.013650 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.014909 | | 1 2 2 1 | 1 1 1 2 | 47 24 | 9883 | -0.013033 | | 1 2 2 1 | 2 1 1 2 | 48 24 | 9930 | -0.014256 | | 1 2 2 1 | 3 1 1 2 | 49 24 | 9978 | 0.009444 | | 1 2 2 1 | 4 1 1 2 | 50 24 | 10027 | 0.011169 | | 1 2 2 1 | 5 1 1 2 | 51 24 | 10077 | -0.018350 | | 1 2 2 1 | 1 2 1 2 | 47 25 | 9884 | 0.015387 | | 1 2 2 1 | 2 3 1 2 | 48 26 | 9932 | -0.013694 | | 1 2 2 1 | 3 3 1 2 | 49 26 | 9980 | 0.009419 | | 1 2 2 1 | 2 7 1 2 | 48 30 | 9936 | 0.009242 | | 4 2 3 1 | 1 1 1 1 | 90 1 | 12784 | -0.013650 | | 4 2 3 1 | 1 1 1 2 | 90 24 | 12807 | 0.018350 | | 1 1 2 2 | 2 1 1 1 | 48 47 | 9953 | 0.017269 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.013113 | | 1 1 2 2 | 6 1 1 1 | 52 47 | 10151 | -0.009853 | | 1 1 2 2 | 4 2 1 1 | 50 48 | 10051 | -0.014160 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.015123 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | -0.018077 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.009418 | | 4 1 3 2 | 1 1 1 1 | 90 47 | 12830 | -0.013113 | | 4 1 3 2 | 1 2 1 1 | 90 48 | 12831 | -0.015123 | | 4 1 3 2 | 1 3 1 1 | 90 49 | 12832 | 0.018077 | | 4 4 3 3 | 2 1 1 1 | 91 90 | 12963 | 0.009418 | | 3 3 1 1 | 2 1 2 1 | 25 1 | 14129 | 0.013430 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.009244 | | 3 3 1 1 | 2 1 2 2 | 25 24 | 14152 | -0.019055 | | 3 3 1 1 | 7 2 2 2 | 30 25 | 14288 | 0.009095 | | 4 3 2 1 | 1 1 1 1 | 47 1 | 14910 | -0.013650 | | 4 3 2 1 | 1 1 1 2 | 47 24 | 14933 | 0.018350 | | 1 3 3 1 | 5 1 1 1 | 62 1 | 15720 | -0.013650 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.014909 | | 1 3 3 1 | 1 1 1 2 | 58 24 | 15505 | -0.013033 | | 1 3 3 1 | 2 1 1 2 | 59 24 | 15563 | -0.014256 | | 1 3 3 1 | 3 1 1 2 | 60 24 | 15622 | 0.009444 | | 1 3 3 1 | 4 1 1 2 | 61 24 | 15682 | 0.011169 | | 1 3 3 1 | 5 1 1 2 | 62 24 | 15743 | 0.018350 | | 1 3 3 1 | 1 2 1 2 | 58 25 | 15506 | 0.015387 | | 1 3 3 1 | 2 3 1 2 | 59 26 | 15565 | -0.013694 | | 1 3 3 1 | 3 3 1 2 | 60 26 | 15624 | 0.009419 | | 1 3 3 1 | 2 7 1 2 | 59 30 | 15569 | 0.009242 | | 4 4 2 2 | 2 1 1 1 | 48 47 | 15003 | 0.009418 | | 1 4 3 2 | 1 1 1 1 | 58 47 | 15528 | -0.013113 | | 1 4 3 2 | 2 1 1 1 | 59 47 | 15586 | -0.015123 | | 1 4 3 2 | 3 1 1 1 | 60 47 | 15645 | 0.018077 | | 1 1 3 3 | 2 1 1 1 | 59 58 | 15597 | 0.017269 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.013113 | | 1 1 3 3 | 6 1 1 1 | 63 58 | 15839 | -0.009853 | | 1 1 3 3 | 4 2 1 1 | 61 59 | 15717 | -0.014160 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.015123 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.018077 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.009418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.194966 Printed all double excitations greater than 0.008918 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.2783508870 7.5743129305 2 0.4688962125 12.7593149916 3 0.4884303566 13.2908660943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.057761808778139 @@ 1 2 -459.867216483296318 @@ 1 3 -459.847682339109440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2153 % Double Excitation Contribution (+/-): 0.1650 % / 0.6197 % ||T1||/||T2|| : 11.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.894236 | | 1 1 | 2 2 | 45 | | -0.344968 | | 1 1 | 4 2 | 47 | | -0.242245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.021514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0225 % Double Excitation Contribution (+/-): 0.3145 % / 0.6630 % ||T1||/||T2|| : 10.0650 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 | 87 | | 0.651119 | | 2 2 | 2 1 | 88 | | -0.229308 | | 3 3 | 1 1 | 110 | | 0.651119 | | 3 3 | 2 1 | 111 | | -0.229308 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020252 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020252 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8479 % Double Excitation Contribution (+/-): 0.2279 % / 0.9242 % ||T1||/||T2|| : 9.2625 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 | 87 | | -0.665396 | | 2 2 | 2 1 | 88 | | 0.210834 | | 3 3 | 1 1 | 110 | | 0.665396 | | 3 3 | 2 1 | 111 | | -0.210834 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021468 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.2324181428 6.3244193802 2 0.4249606943 11.5637687274 3 0.4690901257 12.7645916399 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.103694552982006 @@ 2 2 -459.911152001424398 @@ 2 3 -459.867022570034237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4700 % Double Excitation Contribution : 6.5300 % ||T1||/||T2|| : 3.7834 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 | 47 | | 0.915109 | | 1 2 | 2 1 | 48 | | -0.240655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.123363 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.062007 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.055594 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.053438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193360 Printed all double excitations greater than 0.051108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9748 % Double Excitation Contribution : 5.0252 % ||T1||/||T2|| : 4.3474 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 | 47 | | 0.228304 | | 1 2 | 2 1 | 48 | | 0.866979 | | 1 2 | 3 1 | 49 | | -0.350555 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073792 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194910 Printed all double excitations greater than 0.044834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5907 % Double Excitation Contribution : 4.4093 % ||T1||/||T2|| : 4.6561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.330010 | | 1 2 | 3 1 | 49 | | 0.907447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.074730 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.052087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041997 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.2130500379 5.7973864375 2 0.4071806823 11.0799499894 3 0.4604557041 12.5296370748 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.123062657837806 @@ 2 2 -459.928932013433666 @@ 2 3 -459.875656991690562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.1842 % / 1.3330 % ||T1||/||T2|| : 8.0568 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 | 47 | | 0.924780 | | 1 2 | 2 1 | 48 | | -0.279654 | | 1 2 | 4 1 | 50 | | -0.207645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.052280 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.029407 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.026167 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.026972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6934 % Double Excitation Contribution (+/-): 0.2751 % / 1.0315 % ||T1||/||T2|| : 8.6912 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 | 47 | | 0.241213 | | 1 2 | 2 1 | 48 | | 0.849525 | | 1 2 | 3 1 | 49 | | -0.409398 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.024387 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.036668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6868 % Double Excitation Contribution (+/-): 0.2781 % / 1.0351 % ||T1||/||T2|| : 8.6690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.378104 | | 1 2 | 3 1 | 49 | | 0.897215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.024972 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031423 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022919 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.2324181428 6.3244193802 2 0.4249606943 11.5637687274 3 0.4690901257 12.7645916399 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.103694552982006 @@ 3 2 -459.911152001424398 @@ 3 3 -459.867022570034237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4700 % Double Excitation Contribution : 6.5300 % ||T1||/||T2|| : 3.7834 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 | 58 | | 0.915109 | | 1 3 | 2 1 | 59 | | -0.240655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.053438 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.123363 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.062007 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.055594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193360 Printed all double excitations greater than 0.051108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9748 % Double Excitation Contribution : 5.0252 % ||T1||/||T2|| : 4.3474 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 | 58 | | 0.228304 | | 1 3 | 2 1 | 59 | | 0.866979 | | 1 3 | 3 1 | 60 | | -0.350555 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073792 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194910 Printed all double excitations greater than 0.044834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5907 % Double Excitation Contribution : 4.4093 % ||T1||/||T2|| : 4.6561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.330010 | | 1 3 | 3 1 | 60 | | 0.907447 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.052087 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.074730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041997 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.2130500379 5.7973864375 2 0.4071806823 11.0799499894 3 0.4604557041 12.5296370748 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.123062657837750 @@ 3 2 -459.928932013433666 @@ 3 3 -459.875656991690562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4828 % Double Excitation Contribution (+/-): 0.1842 % / 1.3330 % ||T1||/||T2|| : 8.0568 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 | 58 | | 0.924780 | | 1 3 | 2 1 | 59 | | -0.279654 | | 1 3 | 4 1 | 61 | | -0.207645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.026972 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.052280 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.029407 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.026167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6934 % Double Excitation Contribution (+/-): 0.2751 % / 1.0315 % ||T1||/||T2|| : 8.6912 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 | 58 | | 0.241213 | | 1 3 | 2 1 | 59 | | 0.849525 | | 1 3 | 3 1 | 60 | | -0.409398 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.024387 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.036668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6868 % Double Excitation Contribution (+/-): 0.2781 % / 1.0351 % ||T1||/||T2|| : 8.6690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.378104 | | 1 3 | 3 1 | 60 | | 0.897215 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.024972 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026298 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022919 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.5016614585 13.6509026917 2 0.5039759338 13.7138827685 3 0.5448321319 14.8256364708 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.834451237206906 @@ 4 2 -459.832136761900642 @@ 4 3 -459.791280563859743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5028 % Double Excitation Contribution : 4.4972 % ||T1||/||T2|| : 4.6083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.672509 | | 3 2 | 1 1 | 23 | | 0.672509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046330 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.056974 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046330 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.056974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6817 % Double Excitation Contribution : 4.3183 % ||T1||/||T2|| : 4.7072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664583 | | 3 2 | 1 1 | 23 | | -0.664583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.043273 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.043273 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043273 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.043273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6339 % Double Excitation Contribution : 4.3661 % ||T1||/||T2|| : 4.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.657892 | | 3 2 | 2 1 | 24 | | 0.657896 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008707 | | 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | 0.008373 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008707 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010118 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.009036 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010486 | | 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | -0.008373 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010117 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.009036 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010486 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013427 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.013166 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033533 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014973 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.016090 | | 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | -0.008581 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.011833 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033533 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016090 | | 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | 0.008581 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.017455 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.017454 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033533 | | 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | -0.008581 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016090 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.017454 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013427 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.011833 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.013166 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033532 | | 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | -0.008581 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014973 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.016090 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.017454 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.025153 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.009240 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011584 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.010518 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.009365 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.025153 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | -0.009365 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.009240 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011584 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.025153 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.009240 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011584 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.010518 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.010518 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | -0.009365 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.025153 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.009365 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.009240 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011584 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.010518 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021301 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011682 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.014301 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.027795 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014188 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.011055 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009962 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020675 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.012675 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.023294 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.013125 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011250 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.010659 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.009843 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016139 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009075 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021301 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011682 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011024 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.009996 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.009961 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.017061 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018228 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008838 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.011375 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011024 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016139 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011024 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.014301 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009293 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | 0.009133 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.008772 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021301 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009674 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | 0.011682 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.036551 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.017669 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016139 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016139 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009015 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009685 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.009996 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.017060 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009293 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008838 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.011375 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011024 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009685 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.014301 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.009961 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | -0.009133 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.008772 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021301 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009674 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | 0.011682 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020675 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.012675 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016139 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.010658 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.009843 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016139 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009015 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009075 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.014301 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.027795 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014188 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.011055 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.018228 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.036551 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.017669 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016139 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009962 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.023294 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.013125 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011250 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.008358 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.4884302933 13.2908643706 2 0.5049881950 13.7414277947 3 0.5242500138 14.2655685488 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.847682402455803 @@ 4 2 -459.831124500781812 @@ 4 3 -459.811862681903619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8478 % Double Excitation Contribution (+/-): 0.2278 % / 0.9243 % ||T1||/||T2|| : 9.2624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665394 | | 2 3 | 2 1 | 47 | | -0.210839 | | 3 2 | 1 1 | 23 | | 0.665393 | | 3 2 | 2 1 | 24 | | -0.210838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.009542 | | 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.005157 | | 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.005841 | | 3 2 1 1 | 1 2 2 1 | 24 2 | (-) 124 | 0.004709 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004762 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (-) 2302 | -0.004709 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004762 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.009542 | | 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.005157 | | 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.005841 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.005266 | | 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | -0.006594 | | 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | -0.011417 | | 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | 0.006426 | | 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | -0.006315 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.004902 | | 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.006087 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | -0.007037 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.014624 | | 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | -0.008632 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.005521 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | -0.007037 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.014624 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.005521 | | 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | 0.008632 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.005266 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.004902 | | 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | 0.006594 | | 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.006087 | | 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | -0.011417 | | 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | -0.006426 | | 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.006315 | | 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | 0.004885 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.005696 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006109 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.010470 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005524 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005803 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.005696 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006721 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006109 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.009169 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.010470 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | 0.005355 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005524 | | 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | -0.004885 | | 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.010578 | | 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | 0.005679 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.016174 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.011753 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.008286 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004998 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004299 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004709 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006761 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004850 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.012682 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.018832 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.008983 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.010232 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | 0.007908 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | -0.012112 | | 3 1 2 1 | 7 1 1 2 | 29 44 | (-) 12953 | -0.004395 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | 0.004326 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | -0.005249 | | 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | -0.004947 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.009123 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008808 | | 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | -0.006607 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004460 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005800 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | 0.010533 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005187 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.005922 | | 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | -0.006577 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | -0.005095 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | -0.009811 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | -0.004981 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | 0.004604 | | 2 1 3 1 | 14 43 1 1 | 59 43 | (-) 12915 | -0.005347 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.020480 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.004452 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.008983 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.010232 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | 0.007908 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | -0.012112 | | 4 2 1 2 | 5 3 1 1 | 5 89 | (-) 15989 | -0.004395 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | 0.004327 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | -0.005249 | | 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | -0.004947 | | 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.010578 | | 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | 0.005679 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004460 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | 0.010533 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005187 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.005922 | | 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | -0.006577 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | 0.005095 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | 0.009811 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | -0.004981 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | 0.004604 | | 3 2 2 2 | 13 2 1 1 | 35 88 | (-) 15951 | 0.005347 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.016174 | | 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.009123 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.012682 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.018832 | | 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008808 | | 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | -0.006607 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.020480 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.011753 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.008286 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004998 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004299 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005800 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.004452 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004709 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006761 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.004294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6548 % Double Excitation Contribution (+/-): 0.2381 % / 1.1071 % ||T1||/||T2|| : 8.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.678843 | | 3 2 | 1 1 | 23 | | 0.678843 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027439 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.1847 % / 0.9038 % ||T1||/||T2|| : 9.5323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.206182 | | 2 3 | 2 1 | 47 | | 0.655844 | | 3 2 | 1 1 | 23 | | 0.206182 | | 3 2 | 2 1 | 24 | | 0.655845 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004197 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004281 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004197 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005407 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.004435 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005240 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004281 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005407 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.004435 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005240 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005044 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004883 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009390 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006519 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.009273 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004219 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005391 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.007903 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004456 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005700 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016743 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008132 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004517 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008264 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004456 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005700 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016743 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004517 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008132 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008264 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005044 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.009273 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.007903 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004883 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004219 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009390 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005391 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006519 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004554 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.014123 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005046 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004881 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006520 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004901 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.014123 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004881 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005768 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006521 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005332 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005080 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005332 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005046 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004410 | | 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.004315 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005217 | | 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.004315 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004554 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005217 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006423 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.012584 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.013307 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006544 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006846 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005485 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010528 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006416 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004678 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011028 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006223 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005273 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004277 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004600 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005533 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005735 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008570 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.006841 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.008911 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004460 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005644 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005454 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.008191 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007441 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004643 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.004758 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.004292 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006399 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010979 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.004835 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005780 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017112 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007775 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005652 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004666 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005533 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008570 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004643 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004460 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005644 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005454 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006423 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.004758 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.004292 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006399 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010979 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.004835 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005780 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005735 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010528 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006416 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.008191 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004277 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004666 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004600 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007441 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.012584 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.013307 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006544 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006846 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005485 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.006841 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.008911 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017112 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007775 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005652 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004678 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011028 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006223 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.004173 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3361126957490228 Iter. 1: Coupled cluster CC3 energy : -460.3459868071014398 Iter. 2: Coupled cluster CC3 energy : -460.3464418106249809 Iter. 3: Coupled cluster CC3 energy : -460.3466238367870460 Iter. 4: Coupled cluster CC3 energy : -460.3466365566825402 Iter. 5: Coupled cluster CC3 energy : -460.3466333430891382 Iter. 6: Coupled cluster CC3 energy : -460.3466334580977559 Iter. 7: Coupled cluster CC3 energy : -460.3466336345400123 Iter. 8: Coupled cluster CC3 energy : -460.3466335523935413 Iter. 9: Coupled cluster CC3 energy : -460.3466335437540238 CC3 energy converged to within 0.10D-07 is -460.346633543754 Final 2-norm of the CC vector function: 5.68564431D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0901803316 Total RSTAR energy: -460.3361126957 Total CC3 energy: -460.3466335438 +--------------------------------------------+ ! 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: 21356 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= 0.540966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3971101007 10.8059155241 2 0.4998293585 13.6010487132 3 0.5384095172 14.6508682336 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.949523443044313 @@ 1 2 -459.846804185265910 @@ 1 3 -459.808224026598566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3280 % Double Excitation Contribution : 5.6720 % ||T1||/||T2|| : 4.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.913911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.084618 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.053989 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.194245 Printed all double excitations greater than 0.047632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2181 % Double Excitation Contribution : 4.7819 % ||T1||/||T2|| : 4.4623 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 | 87 | | 0.671585 | | 3 3 | 1 1 | 110 | | -0.671585 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044685 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044685 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058120 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7192 % Double Excitation Contribution : 6.2808 % ||T1||/||T2|| : 3.8629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.218071 | | 1 1 | 2 2 | 45 | | -0.588562 | | 1 1 | 3 2 | 46 | | 0.395196 | | 2 2 | 1 1 | 87 | | 0.380282 | | 2 2 | 2 1 | 88 | | -0.206612 | | 3 3 | 1 1 | 110 | | 0.380282 | | 3 3 | 2 1 | 111 | | -0.206612 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.054556 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.054556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193617 Printed all double excitations greater than 0.050123 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= 0.538410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397114 10.806019 2 0.499830 13.601053 3 0.538410 14.650889 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.808223280156312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3280 % Double Excitation Contribution : 5.6720 % ||T1||/||T2|| : 4.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.913910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.084618 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.053989 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.194245 Printed all double excitations greater than 0.047632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2181 % Double Excitation Contribution : 4.7819 % ||T1||/||T2|| : 4.4623 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 | 87 | | 0.671585 | | 3 3 | 1 1 | 110 | | -0.671585 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044685 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044685 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058120 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7192 % Double Excitation Contribution : 6.2808 % ||T1||/||T2|| : 3.8629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.218055 | | 1 1 | 2 2 | 45 | | -0.588563 | | 1 1 | 3 2 | 46 | | 0.395196 | | 2 2 | 1 1 | 87 | | 0.380284 | | 2 2 | 2 1 | 88 | | -0.206615 | | 3 3 | 1 1 | 110 | | 0.380284 | | 3 3 | 2 1 | 111 | | -0.206615 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.054555 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.054555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193617 Printed all double excitations greater than 0.050123 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= 0.499830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397199 10.808325 2 0.499877 13.602344 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.846756583145520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3453 % Double Excitation Contribution : 5.6547 % ||T1||/||T2|| : 4.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.913966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.084405 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.053902 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.194263 Printed all double excitations greater than 0.047559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2356 % Double Excitation Contribution : 4.7644 % ||T1||/||T2|| : 4.4709 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 | 87 | | 0.671656 | | 3 3 | 1 1 | 110 | | -0.671656 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044497 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044497 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057968 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043655 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397412 10.814133 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397412 10.814125 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.949221749316962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3868 % Double Excitation Contribution : 5.6132 % ||T1||/||T2|| : 4.1006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.914107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.083877 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.053687 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.054942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.194306 Printed all double excitations greater than 0.047384 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.488430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788258665 7.5872377815 2 0.4681754986 12.7397033702 3 0.4871439385 13.2558608772 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.067807677236033 @@ 1 2 -459.878458045151717 @@ 1 3 -459.859489605212445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0814 % Double Excitation Contribution (+/-): 0.1963 % / 0.7223 % ||T1||/||T2|| : 10.3854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.894346 | | 1 1 | 2 2 | 45 | | -0.343883 | | 1 1 | 4 2 | 47 | | -0.241354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.4034 % / 0.7981 % ||T1||/||T2|| : 9.0678 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 | 87 | | 0.650900 | | 2 2 | 2 1 | 88 | | -0.228064 | | 3 3 | 1 1 | 110 | | 0.650900 | | 3 3 | 2 1 | 111 | | -0.228064 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024454 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024454 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5696 % Double Excitation Contribution (+/-): 0.2894 % / 1.1410 % ||T1||/||T2|| : 8.3012 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 | 87 | | -0.666056 | | 2 2 | 2 1 | 88 | | 0.205649 | | 3 3 | 1 1 | 110 | | 0.666056 | | 3 3 | 2 1 | 111 | | -0.205649 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023920 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= 0.487144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278826 7.587232 2 0.468174 12.739673 3 0.487143 13.255827 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.859490847277812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0814 % Double Excitation Contribution (+/-): 0.1963 % / 0.7223 % ||T1||/||T2|| : 10.3854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.894346 | | 1 1 | 2 2 | 45 | | -0.343883 | | 1 1 | 4 2 | 47 | | -0.241354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.4034 % / 0.7981 % ||T1||/||T2|| : 9.0678 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 | 87 | | 0.650900 | | 2 2 | 2 1 | 88 | | -0.228064 | | 3 3 | 1 1 | 110 | | 0.650900 | | 3 3 | 2 1 | 111 | | -0.228064 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024454 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024454 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5696 % Double Excitation Contribution (+/-): 0.2894 % / 1.1410 % ||T1||/||T2|| : 8.3012 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 | 87 | | -0.666056 | | 2 2 | 2 1 | 88 | | 0.205649 | | 3 3 | 1 1 | 110 | | 0.666056 | | 3 3 | 2 1 | 111 | | -0.205649 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023920 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= 0.468174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278823 7.587154 2 0.468187 12.740008 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.878446833078044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0814 % Double Excitation Contribution (+/-): 0.1964 % / 0.7223 % ||T1||/||T2|| : 10.3854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.894345 | | 1 1 | 2 2 | 45 | | -0.343883 | | 1 1 | 4 2 | 47 | | -0.241354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8003 % Double Excitation Contribution (+/-): 0.4025 % / 0.7972 % ||T1||/||T2|| : 9.0749 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 | 87 | | 0.650911 | | 2 2 | 2 1 | 88 | | -0.228056 | | 3 3 | 1 1 | 110 | | 0.650911 | | 3 3 | 2 1 | 111 | | -0.228056 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024426 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024426 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021906 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278984 7.591548 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278984 7.591549 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.067649251240312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0917 % Double Excitation Contribution (+/-): 0.1938 % / 0.7145 % ||T1||/||T2|| : 10.4452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.894374 | | 1 1 | 2 2 | 45 | | -0.343912 | | 1 1 | 4 2 | 47 | | -0.241367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019060 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.469090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2277745772 6.1980615345 2 0.4223906924 11.4938354180 3 0.4667815943 12.7017733059 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.118858966513699 @@ 2 2 -459.924242851339386 @@ 2 3 -459.879851949408305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8273 % Double Excitation Contribution : 8.1727 % ||T1||/||T2|| : 3.3520 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 | 47 | | 0.905502 | | 1 2 | 2 1 | 48 | | -0.243351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.148021 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.072136 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.063590 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.057987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191653 Printed all double excitations greater than 0.057176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7018 % Double Excitation Contribution : 6.2982 % ||T1||/||T2|| : 3.8572 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 | 47 | | 0.231923 | | 1 2 | 2 1 | 48 | | 0.861419 | | 1 2 | 3 1 | 49 | | -0.345144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051467 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.091977 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.082872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193599 Printed all double excitations greater than 0.050192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4898 % Double Excitation Contribution : 5.5102 % ||T1||/||T2|| : 4.1411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.327407 | | 1 2 | 3 1 | 49 | | 0.903032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.054079 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084648 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062017 | | 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.047624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046947 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= 0.466782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227779 6.198183 2 0.422391 11.493838 3 0.466782 12.701778 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.879851765102217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8273 % Double Excitation Contribution : 8.1727 % ||T1||/||T2|| : 3.3520 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 | 47 | | 0.905505 | | 1 2 | 2 1 | 48 | | -0.243340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.148021 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.072136 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.063590 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.057987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191653 Printed all double excitations greater than 0.057176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7018 % Double Excitation Contribution : 6.2982 % ||T1||/||T2|| : 3.8571 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 | 47 | | 0.231911 | | 1 2 | 2 1 | 48 | | 0.861427 | | 1 2 | 3 1 | 49 | | -0.345131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051467 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.091978 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.082872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193599 Printed all double excitations greater than 0.050192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4899 % Double Excitation Contribution : 5.5101 % ||T1||/||T2|| : 4.1411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.327383 | | 1 2 | 3 1 | 49 | | 0.903042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.054078 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084649 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062018 | | 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.047625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046947 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= 0.422391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227891 6.201219 2 0.422442 11.495222 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.924191885654466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8631 % Double Excitation Contribution : 8.1369 % ||T1||/||T2|| : 3.3600 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 | 47 | | 0.905734 | | 1 2 | 2 1 | 48 | | -0.243232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.147475 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.071943 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.063448 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.057914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191690 Printed all double excitations greater than 0.057051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7316 % Double Excitation Contribution : 6.2684 % ||T1||/||T2|| : 3.8669 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 | 47 | | 0.231828 | | 1 2 | 2 1 | 48 | | 0.861632 | | 1 2 | 3 1 | 49 | | -0.345110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051213 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.091585 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.082560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193630 Printed all double excitations greater than 0.050074 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228349 6.213705 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228349 6.213683 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 -460.118284892043960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9968 % Double Excitation Contribution : 8.0032 % ||T1||/||T2|| : 3.3904 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 | 47 | | 0.906585 | | 1 2 | 2 1 | 48 | | -0.242838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.145410 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.071212 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.062896 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.057625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056580 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.460456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2099560973 5.7131960310 2 0.4055383637 11.0352602267 3 0.4584756634 12.4757574288 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.136677446449710 @@ 2 2 -459.941095180048421 @@ 2 3 -459.888157880314054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1001 % Double Excitation Contribution (+/-): 0.2294 % / 1.6705 % ||T1||/||T2|| : 7.1858 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 | 47 | | 0.922097 | | 1 2 | 2 1 | 48 | | -0.281586 | | 1 2 | 4 1 | 50 | | -0.208635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.063189 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.034128 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029906 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3213 % Double Excitation Contribution (+/-): 0.3759 % / 1.3029 % ||T1||/||T2|| : 7.6530 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 | 47 | | 0.244767 | | 1 2 | 2 1 | 48 | | 0.849082 | | 1 2 | 3 1 | 49 | | -0.405594 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.031603 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.045558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2785 % Double Excitation Contribution (+/-): 0.3780 % / 1.3435 % ||T1||/||T2|| : 7.5557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.377102 | | 1 2 | 3 1 | 49 | | 0.896017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036653 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036089 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026241 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= 0.458476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209955 5.713176 2 0.405535 11.035167 3 0.458472 12.475669 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.888161119675431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1001 % Double Excitation Contribution (+/-): 0.2294 % / 1.6705 % ||T1||/||T2|| : 7.1858 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 | 47 | | 0.922100 | | 1 2 | 2 1 | 48 | | -0.281576 | | 1 2 | 4 1 | 50 | | -0.208636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.063189 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.034128 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029906 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3212 % Double Excitation Contribution (+/-): 0.3759 % / 1.3029 % ||T1||/||T2|| : 7.6530 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 | 47 | | 0.244757 | | 1 2 | 2 1 | 48 | | 0.849095 | | 1 2 | 3 1 | 49 | | -0.405571 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.031603 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.045559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2785 % Double Excitation Contribution (+/-): 0.3780 % / 1.3435 % ||T1||/||T2|| : 7.5557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.377073 | | 1 2 | 3 1 | 49 | | 0.896031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036652 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036089 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026241 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= 0.405535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210057 5.715950 2 0.405576 11.036293 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.941057220383072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1100 % Double Excitation Contribution (+/-): 0.2281 % / 1.6619 % ||T1||/||T2|| : 7.2048 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 | 47 | | 0.922201 | | 1 2 | 2 1 | 48 | | -0.281450 | | 1 2 | 4 1 | 50 | | -0.208588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.062915 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.034032 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029833 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3316 % Double Excitation Contribution (+/-): 0.3728 % / 1.2956 % ||T1||/||T2|| : 7.6770 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 | 47 | | 0.244655 | | 1 2 | 2 1 | 48 | | 0.849217 | | 1 2 | 3 1 | 49 | | -0.405513 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.031396 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.045338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025834 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210410 5.725534 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210410 5.725535 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 -460.136223986442701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1426 % Double Excitation Contribution (+/-): 0.2243 % / 1.6331 % ||T1||/||T2|| : 7.2691 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 | 47 | | 0.922510 | | 1 2 | 2 1 | 48 | | -0.281087 | | 1 2 | 4 1 | 50 | | -0.208438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.061935 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.033675 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029564 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027257 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.469090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2277745772 6.1980615345 2 0.4223906924 11.4938354180 3 0.4667815943 12.7017733059 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.118858966513699 @@ 3 2 -459.924242851339386 @@ 3 3 -459.879851949408305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8273 % Double Excitation Contribution : 8.1727 % ||T1||/||T2|| : 3.3520 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 | 58 | | 0.905502 | | 1 3 | 2 1 | 59 | | -0.243351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.057987 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.148021 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.072136 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.063590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191653 Printed all double excitations greater than 0.057176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7018 % Double Excitation Contribution : 6.2982 % ||T1||/||T2|| : 3.8572 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 | 58 | | 0.231923 | | 1 3 | 2 1 | 59 | | 0.861419 | | 1 3 | 3 1 | 60 | | -0.345144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051467 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.091977 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.082872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193599 Printed all double excitations greater than 0.050192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4898 % Double Excitation Contribution : 5.5102 % ||T1||/||T2|| : 4.1411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.327407 | | 1 3 | 3 1 | 60 | | 0.903032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.047624 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.054079 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062017 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046947 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= 0.466782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227779 6.198183 2 0.422391 11.493838 3 0.466782 12.701778 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.879851765102217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8273 % Double Excitation Contribution : 8.1727 % ||T1||/||T2|| : 3.3520 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 | 58 | | 0.905505 | | 1 3 | 2 1 | 59 | | -0.243340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.057987 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.148021 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.072136 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.063590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191653 Printed all double excitations greater than 0.057176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7018 % Double Excitation Contribution : 6.2982 % ||T1||/||T2|| : 3.8571 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 | 58 | | 0.231911 | | 1 3 | 2 1 | 59 | | 0.861427 | | 1 3 | 3 1 | 60 | | -0.345131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051467 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.091978 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.082872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193599 Printed all double excitations greater than 0.050192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4899 % Double Excitation Contribution : 5.5101 % ||T1||/||T2|| : 4.1411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.327383 | | 1 3 | 3 1 | 60 | | 0.903042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.047625 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.054078 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062018 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194412 Printed all double excitations greater than 0.046947 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= 0.422391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227891 6.201219 2 0.422442 11.495222 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.924191885654466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8631 % Double Excitation Contribution : 8.1369 % ||T1||/||T2|| : 3.3600 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 | 58 | | 0.905734 | | 1 3 | 2 1 | 59 | | -0.243232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.057914 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.147475 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.071943 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.063448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191690 Printed all double excitations greater than 0.057051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7316 % Double Excitation Contribution : 6.2684 % ||T1||/||T2|| : 3.8669 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 | 58 | | 0.231828 | | 1 3 | 2 1 | 59 | | 0.861632 | | 1 3 | 3 1 | 60 | | -0.345110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051213 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.091585 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.082560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193630 Printed all double excitations greater than 0.050074 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228349 6.213705 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228349 6.213683 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 -460.118284892043960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9968 % Double Excitation Contribution : 8.0032 % ||T1||/||T2|| : 3.3904 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 | 58 | | 0.906585 | | 1 3 | 2 1 | 59 | | -0.242838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.057625 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.145410 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.071212 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056580 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.460456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2099560973 5.7131960310 2 0.4055383637 11.0352602267 3 0.4584756634 12.4757574288 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.136677446449710 @@ 3 2 -459.941095180048421 @@ 3 3 -459.888157880314054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1001 % Double Excitation Contribution (+/-): 0.2294 % / 1.6705 % ||T1||/||T2|| : 7.1858 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 | 58 | | 0.922097 | | 1 3 | 2 1 | 59 | | -0.281586 | | 1 3 | 4 1 | 61 | | -0.208635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031352 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.063189 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.034128 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3213 % Double Excitation Contribution (+/-): 0.3759 % / 1.3029 % ||T1||/||T2|| : 7.6530 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 | 58 | | 0.244767 | | 1 3 | 2 1 | 59 | | 0.849082 | | 1 3 | 3 1 | 60 | | -0.405594 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.031603 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.045558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2785 % Double Excitation Contribution (+/-): 0.3780 % / 1.3435 % ||T1||/||T2|| : 7.5557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.377102 | | 1 3 | 3 1 | 60 | | 0.896017 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036653 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031228 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026241 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= 0.458476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209955 5.713176 2 0.405535 11.035167 3 0.458472 12.475669 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.888161119675431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1001 % Double Excitation Contribution (+/-): 0.2294 % / 1.6705 % ||T1||/||T2|| : 7.1858 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 | 58 | | 0.922100 | | 1 3 | 2 1 | 59 | | -0.281576 | | 1 3 | 4 1 | 61 | | -0.208636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031353 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.063189 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.034128 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3212 % Double Excitation Contribution (+/-): 0.3759 % / 1.3029 % ||T1||/||T2|| : 7.6530 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 | 58 | | 0.244757 | | 1 3 | 2 1 | 59 | | 0.849095 | | 1 3 | 3 1 | 60 | | -0.405571 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.031603 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.045559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2785 % Double Excitation Contribution (+/-): 0.3780 % / 1.3435 % ||T1||/||T2|| : 7.5557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.377073 | | 1 3 | 3 1 | 60 | | 0.896031 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036652 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031228 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026241 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= 0.405535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210057 5.715950 2 0.405576 11.036293 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.941057220383072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1100 % Double Excitation Contribution (+/-): 0.2281 % / 1.6619 % ||T1||/||T2|| : 7.2048 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 | 58 | | 0.922201 | | 1 3 | 2 1 | 59 | | -0.281450 | | 1 3 | 4 1 | 61 | | -0.208588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031203 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.062915 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.034032 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3316 % Double Excitation Contribution (+/-): 0.3728 % / 1.2956 % ||T1||/||T2|| : 7.6770 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 | 58 | | 0.244655 | | 1 3 | 2 1 | 59 | | 0.849217 | | 1 3 | 3 1 | 60 | | -0.405513 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.031396 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.045338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025834 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210410 5.725534 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210410 5.725535 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 -460.136223986442701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1426 % Double Excitation Contribution (+/-): 0.2243 % / 1.6331 % ||T1||/||T2|| : 7.2691 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 | 58 | | 0.922510 | | 1 3 | 2 1 | 59 | | -0.281087 | | 1 3 | 4 1 | 61 | | -0.208438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030751 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.061935 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.033675 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027257 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.544832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4998250907 13.6009325820 2 0.5021379711 13.6638692577 3 0.5434302255 14.7874886579 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.846808453009203 @@ 4 2 -459.844495572666631 @@ 4 3 -459.803203318233443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4886 % Double Excitation Contribution : 5.5114 % ||T1||/||T2|| : 4.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669006 | | 3 2 | 1 1 | 23 | | 0.669006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053540 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062281 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053540 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6760 % Double Excitation Contribution : 5.3240 % ||T1||/||T2|| : 4.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661200 | | 3 2 | 1 1 | 23 | | -0.661200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.050432 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050432 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.050432 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.194603 Printed all double excitations greater than 0.046147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7484 % Double Excitation Contribution : 5.2516 % ||T1||/||T2|| : 4.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.654598 | | 3 2 | 2 1 | 24 | | 0.654602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010545 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.009344 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010669 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010544 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.009344 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010669 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014891 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.014671 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035814 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015654 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.016490 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.011659 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035814 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016490 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.018124 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018124 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035814 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016490 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018124 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014891 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.011659 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.014671 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035814 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015654 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.016490 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.018124 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.031757 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011737 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013832 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.011397 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.009961 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.031757 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | -0.009961 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011737 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013832 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.031757 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011737 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013832 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.011397 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.011397 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | -0.009961 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.031757 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.009961 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011737 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013832 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.011397 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022788 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012089 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.016657 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.035428 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.017725 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.012818 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010437 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.024868 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.010417 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.013560 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.026059 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.014560 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012253 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.012212 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010559 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016633 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009501 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022788 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012089 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011296 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.011621 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.011687 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018441 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021208 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009581 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.012239 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011296 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016633 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011296 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.016657 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010100 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | 0.009909 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.009340 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022788 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.010223 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | 0.012089 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.041613 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.010417 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.018468 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016633 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016633 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009507 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010164 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.011621 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018441 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010100 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009581 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.012239 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011296 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010164 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.016656 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.011687 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | -0.009909 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.009340 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022787 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.010223 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | 0.012089 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.024868 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.010417 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.013560 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016633 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.012212 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010559 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016633 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009507 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009501 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.016656 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.035428 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.017725 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.012818 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021208 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.041613 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.010417 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.018468 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016633 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010437 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.026059 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.014560 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012253 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.194678 Printed all double excitations greater than 0.009167 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= 0.543430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499826 13.600950 2 0.502138 13.663879 3 0.543431 14.787505 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.803202704366811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4886 % Double Excitation Contribution : 5.5114 % ||T1||/||T2|| : 4.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669006 | | 3 2 | 1 1 | 23 | | 0.669006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053540 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062281 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053540 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6760 % Double Excitation Contribution : 5.3240 % ||T1||/||T2|| : 4.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661200 | | 3 2 | 1 1 | 23 | | -0.661200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.050432 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050432 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.050432 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.194603 Printed all double excitations greater than 0.046147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7484 % Double Excitation Contribution : 5.2516 % ||T1||/||T2|| : 4.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.654599 | | 3 2 | 2 1 | 24 | | 0.654602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010545 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.009344 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010669 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010544 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.009344 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010669 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014891 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.014671 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035814 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015654 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.016490 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.011659 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035814 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016490 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.018124 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018124 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035814 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016490 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018124 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014891 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.011659 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.014671 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035814 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015654 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.016490 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.018124 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.031757 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011737 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013832 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.011397 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.009961 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.031757 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | -0.009961 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011737 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013832 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.031757 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011737 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013832 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.011397 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.011397 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | -0.009961 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.031757 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.009961 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011737 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013832 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.011397 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022788 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012089 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.016656 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.035428 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.017725 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.012818 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010437 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.024868 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.010417 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.013560 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.026059 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.014560 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012253 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.012212 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010559 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016633 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009501 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022788 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012089 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011296 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.011621 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.011687 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018441 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021208 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009581 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.012239 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011296 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016633 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011296 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.016656 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010100 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | 0.009909 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.009340 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022788 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.010223 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | 0.012089 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.041613 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.010417 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.018468 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016633 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016633 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009507 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010164 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.011621 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018441 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010100 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009581 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.012239 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011296 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010164 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.016656 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.011687 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | -0.009909 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.009340 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022788 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.010223 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | 0.012089 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.024868 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.010417 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.013560 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016633 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.012212 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010559 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016633 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009507 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009501 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.016656 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.035428 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.017725 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.012818 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021208 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.041613 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.010417 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.018468 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016633 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010437 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.026059 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.014560 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012253 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.194678 Printed all double excitations greater than 0.009167 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= 0.502138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499873 13.602225 2 0.502178 13.664956 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.844455619955227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5111 % Double Excitation Contribution : 5.4889 % ||T1||/||T2|| : 4.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669103 | | 3 2 | 1 1 | 23 | | 0.669103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053383 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062143 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053383 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6959 % Double Excitation Contribution : 5.3041 % ||T1||/||T2|| : 4.2253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661273 | | 3 2 | 1 1 | 23 | | -0.661273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.050273 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050273 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.050273 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.194624 Printed all double excitations greater than 0.046061 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499874 13.602253 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.846759928705922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5111 % Double Excitation Contribution : 5.4889 % ||T1||/||T2|| : 4.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669103 | | 3 2 | 1 1 | 23 | | 0.669103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053383 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062143 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053383 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046857 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.524250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4871151033 13.2550762313 2 0.5034758472 13.7002747191 3 0.5234347874 14.2433851080 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.859518440420743 @@ 4 2 -459.843157696535911 @@ 4 3 -459.823198756382681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5648 % Double Excitation Contribution (+/-): 0.2905 % / 1.1447 % ||T1||/||T2|| : 8.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666045 | | 2 3 | 2 1 | 47 | | -0.205627 | | 3 2 | 1 1 | 23 | | 0.666045 | | 3 2 | 2 1 | 24 | | -0.205627 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024183 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3069 % Double Excitation Contribution (+/-): 0.3108 % / 1.3823 % ||T1||/||T2|| : 7.6199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.677673 | | 3 2 | 1 1 | 23 | | 0.677673 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030382 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6646 % Double Excitation Contribution (+/-): 0.2338 % / 1.1016 % ||T1||/||T2|| : 8.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.206160 | | 2 3 | 2 1 | 47 | | 0.655183 | | 3 2 | 1 1 | 23 | | 0.206160 | | 3 2 | 2 1 | 24 | | 0.655183 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004662 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005581 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005344 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004662 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005581 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005344 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005361 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005339 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010114 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006702 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.011209 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004967 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005725 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.008663 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004744 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006097 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017934 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008367 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004665 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008569 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004744 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006097 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017934 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004665 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008367 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008569 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005361 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.011209 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.008663 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005339 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004967 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010114 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005725 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006702 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004788 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.018331 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005493 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.006360 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007902 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005376 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.018331 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.006360 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.006851 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007902 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005821 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005601 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005821 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005493 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004735 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005451 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004788 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005451 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007502 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.015508 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.016793 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007865 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.008469 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006321 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012583 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004633 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006839 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005993 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012318 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006904 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005739 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004802 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004888 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006366 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006941 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009326 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007842 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010312 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004807 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.006066 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005612 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.008475 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008675 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005074 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005164 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006856 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011846 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005132 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.006014 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019550 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008177 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005888 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004882 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004888 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006366 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009326 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005074 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004807 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.006066 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005612 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007502 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005164 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006856 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011846 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005132 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.006014 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006941 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012583 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004633 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006839 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.008475 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004882 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004802 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008675 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.015508 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.016793 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007865 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.008469 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006321 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007842 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010312 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019550 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008177 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005888 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005993 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012318 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006904 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.004622 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= 0.523435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487114 13.255054 2 0.503475 13.700249 3 0.523434 14.243371 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.823199277484491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5648 % Double Excitation Contribution (+/-): 0.2905 % / 1.1447 % ||T1||/||T2|| : 8.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666044 | | 2 3 | 2 1 | 47 | | -0.205628 | | 3 2 | 1 1 | 23 | | 0.666044 | | 3 2 | 2 1 | 24 | | -0.205628 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024183 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3069 % Double Excitation Contribution (+/-): 0.3108 % / 1.3823 % ||T1||/||T2|| : 7.6199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.677673 | | 3 2 | 1 1 | 23 | | 0.677673 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030382 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6646 % Double Excitation Contribution (+/-): 0.2338 % / 1.1016 % ||T1||/||T2|| : 8.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.206159 | | 2 3 | 2 1 | 47 | | 0.655184 | | 3 2 | 1 1 | 23 | | 0.206159 | | 3 2 | 2 1 | 24 | | 0.655184 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004662 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005581 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005344 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004662 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005581 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005344 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005361 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005339 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010114 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006702 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.011209 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004967 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005725 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.008663 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004744 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006097 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017934 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008367 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004665 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008569 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004744 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006097 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017934 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004665 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008367 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008569 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005361 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.011209 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.008663 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005339 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004967 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010114 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005725 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006702 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004788 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.018331 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005493 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.006360 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007902 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005376 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.018331 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.006360 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.006851 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007902 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005821 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005601 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005821 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005493 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004735 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005451 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004788 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005451 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007502 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.015508 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.016793 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007865 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.008469 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006321 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012583 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004633 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006839 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005993 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012318 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006904 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005739 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004802 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004888 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006366 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006941 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009326 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007842 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010312 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004807 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.006066 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005612 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.008475 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008675 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005074 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005164 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006856 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011846 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005132 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.006014 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019550 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008177 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005888 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004882 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004888 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006366 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009326 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005074 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004807 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.006066 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005612 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007502 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005164 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006856 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011846 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005132 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.006014 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006941 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012583 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004633 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006839 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.008475 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004882 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004802 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008675 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.015508 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.016793 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007865 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.008469 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006321 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007842 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010312 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019550 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008177 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005888 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005993 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012318 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006904 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.004622 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= 0.503475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487131 13.255508 2 0.503497 13.700856 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.843136347105940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5672 % Double Excitation Contribution (+/-): 0.2899 % / 1.1428 % ||T1||/||T2|| : 8.2943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666052 | | 2 3 | 2 1 | 47 | | -0.205637 | | 3 2 | 1 1 | 23 | | 0.666052 | | 3 2 | 2 1 | 24 | | -0.205637 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024153 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3101 % Double Excitation Contribution (+/-): 0.3102 % / 1.3797 % ||T1||/||T2|| : 7.6272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.677690 | | 3 2 | 1 1 | 23 | | 0.677690 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030345 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025999 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.487131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487146 13.255930 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.859487059440880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5696 % Double Excitation Contribution (+/-): 0.2894 % / 1.1410 % ||T1||/||T2|| : 8.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666060 | | 2 3 | 2 1 | 47 | | -0.205641 | | 3 2 | 1 1 | 23 | | 0.666060 | | 3 2 | 2 1 | 24 | | -0.205641 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024119 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023920 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0901803316 Total MP2 energy: -460.3168583741 Total CC2 energy: -460.3177265109 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4029566 | 10.96501 | 88438.756 | 96.94 | | ^1A1 | 2 | 0.5050008 | 13.74177 | 110834.873 | 97.17 | | ^1A1 | 3 | 0.5431693 | 14.78039 | 119211.873 | 96.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2804361 | 7.63105 | 61548.612 | 99.43 | | ^3A1 | 2 | 0.4709325 | 12.81473 | 103357.740 | 99.23 | | ^3A1 | 3 | 0.4909779 | 13.36019 | 107757.190 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2375638 | 6.46444 | 52139.231 | 96.05 | | ^1B1 | 2 | 0.4268638 | 11.61556 | 93685.778 | 96.10 | | ^1B1 | 3 | 0.4703210 | 12.79809 | 103223.535 | 96.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2161488 | 5.88171 | 47439.187 | 98.98 | | ^3B1 | 2 | 0.4088292 | 11.12481 | 89727.627 | 98.90 | | ^3B1 | 3 | 0.4612071 | 12.55008 | 101223.247 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2375638 | 6.46444 | 52139.231 | 96.05 | | ^1B2 | 2 | 0.4268638 | 11.61556 | 93685.778 | 96.10 | | ^1B2 | 3 | 0.4703210 | 12.79809 | 103223.535 | 96.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2161488 | 5.88171 | 47439.187 | 98.98 | | ^3B2 | 2 | 0.4088292 | 11.12481 | 89727.627 | 98.90 | | ^3B2 | 3 | 0.4612071 | 12.55008 | 101223.247 | 98.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5050007 | 13.74177 | 110834.851 | 96.67 | | ^1A2 | 2 | 0.5075273 | 13.81052 | 111389.359 | 96.82 | | ^1A2 | 3 | 0.5500866 | 14.96862 | 120730.045 | 97.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4909773 | 13.36017 | 107757.064 | 99.07 | | ^3A2 | 2 | 0.5088977 | 13.84781 | 111690.131 | 98.94 | | ^3A2 | 3 | 0.5278994 | 14.36487 | 115860.533 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9147698877 2 ^1A1 -459.8127256673 3 ^1A1 -459.7745572473 1 ^3A1 -460.0372903975 2 ^3A1 -459.8467939904 3 ^3A1 -459.8267486228 1 ^1B1 -460.0801626933 2 ^1B1 -459.8908626961 3 ^1B1 -459.8474054749 1 ^3B1 -460.1015776701 2 ^3B1 -459.9088973586 3 ^3B1 -459.8565194583 1 ^1B2 -460.0801626933 2 ^1B2 -459.8908626961 3 ^1B2 -459.8474054749 1 ^3B2 -460.1015776701 2 ^3B2 -459.9088973587 3 ^3B2 -459.8565194583 1 ^1A2 -459.8127257657 2 ^1A2 -459.8101992443 3 ^1A2 -459.7676399438 1 ^3A2 -459.8267491980 2 ^3A2 -459.8088288261 3 ^3A2 -459.7898270746 Total SCF energy: -460.0901803316 Total RSTAR energy: -460.3177265109 Total CCSD energy: -460.3361126957 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4002549 | 10.89149 | 87845.799 | 95.27 | | ^1A1 | 2 | 0.5016617 | 13.65091 | 110102.005 | 96.09 | | ^1A1 | 3 | 0.5409661 | 14.72044 | 118728.342 | 95.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2783509 | 7.57431 | 61090.958 | 99.22 | | ^3A1 | 2 | 0.4688962 | 12.75931 | 102910.822 | 99.02 | | ^3A1 | 3 | 0.4884304 | 13.29087 | 107198.071 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2324181 | 6.32442 | 51009.886 | 93.47 | | ^1B1 | 2 | 0.4249607 | 11.56377 | 93268.091 | 94.97 | | ^1B1 | 3 | 0.4690901 | 12.76459 | 102953.381 | 95.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2130500 | 5.79739 | 46759.078 | 98.48 | | ^3B1 | 2 | 0.4071807 | 11.07995 | 89365.829 | 98.69 | | ^3B1 | 3 | 0.4604557 | 12.52964 | 101058.345 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2324181 | 6.32442 | 51009.886 | 93.47 | | ^1B2 | 2 | 0.4249607 | 11.56377 | 93268.091 | 94.97 | | ^1B2 | 3 | 0.4690901 | 12.76459 | 102953.381 | 95.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2130500 | 5.79739 | 46759.078 | 98.48 | | ^3B2 | 2 | 0.4071807 | 11.07995 | 89365.829 | 98.69 | | ^3B2 | 3 | 0.4604557 | 12.52964 | 101058.345 | 98.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5016615 | 13.65090 | 110101.963 | 95.50 | | ^1A2 | 2 | 0.5039759 | 13.71388 | 110609.931 | 95.68 | | ^1A2 | 3 | 0.5448321 | 14.82564 | 119576.830 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4884303 | 13.29086 | 107198.058 | 98.85 | | ^3A2 | 2 | 0.5049882 | 13.74143 | 110832.097 | 98.65 | | ^3A2 | 3 | 0.5242500 | 14.26557 | 115059.577 | 98.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9358577813 2 ^1A1 -459.8344510430 3 ^1A1 -459.7951465599 1 ^3A1 -460.0577618088 2 ^3A1 -459.8672164833 3 ^3A1 -459.8476823391 1 ^1B1 -460.1036945530 2 ^1B1 -459.9111520014 3 ^1B1 -459.8670225700 1 ^3B1 -460.1230626578 2 ^3B1 -459.9289320134 3 ^3B1 -459.8756569917 1 ^1B2 -460.1036945530 2 ^1B2 -459.9111520014 3 ^1B2 -459.8670225700 1 ^3B2 -460.1230626578 2 ^3B2 -459.9289320134 3 ^3B2 -459.8756569917 1 ^1A2 -459.8344512372 2 ^1A2 -459.8321367619 3 ^1A2 -459.7912805639 1 ^3A2 -459.8476824025 2 ^3A2 -459.8311245008 3 ^3A2 -459.8118626819 Total SCF energy: -460.0901803316 Total RSTAR energy: -460.3361126957 Total CC3 energy: -460.3466335438 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3974118 | 10.81413 | 87221.806 | 94.39 | | ^1A1 | 2 | 0.4998770 | 13.60234 | 109710.311 | 95.24 | | ^1A1 | 3 | 0.5384103 | 14.65089 | 118167.393 | 93.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2789843 | 7.59155 | 61229.974 | 99.09 | | ^3A1 | 2 | 0.4681867 | 12.74001 | 102755.105 | 98.80 | | ^3A1 | 3 | 0.4871427 | 13.25583 | 106915.463 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2283487 | 6.21368 | 50116.736 | 92.00 | | ^1B1 | 2 | 0.4224417 | 11.49522 | 92715.226 | 93.73 | | ^1B1 | 3 | 0.4667818 | 12.70178 | 102446.758 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2104096 | 5.72554 | 46179.560 | 98.14 | | ^3B1 | 2 | 0.4055763 | 11.03629 | 89013.713 | 98.33 | | ^3B1 | 3 | 0.4584724 | 12.47567 | 100623.065 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2283487 | 6.21368 | 50116.736 | 92.00 | | ^1B2 | 2 | 0.4224417 | 11.49522 | 92715.226 | 93.73 | | ^1B2 | 3 | 0.4667818 | 12.70178 | 102446.758 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2104096 | 5.72554 | 46179.560 | 98.14 | | ^3B2 | 2 | 0.4055763 | 11.03629 | 89013.713 | 98.33 | | ^3B2 | 3 | 0.4584724 | 12.47567 | 100623.065 | 98.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4998736 | 13.60225 | 109709.576 | 94.51 | | ^1A2 | 2 | 0.5021779 | 13.66496 | 110215.314 | 94.70 | | ^1A2 | 3 | 0.5434308 | 14.78751 | 119269.282 | 94.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4871465 | 13.25593 | 106916.294 | 98.57 | | ^3A2 | 2 | 0.5034972 | 13.70086 | 110504.861 | 98.31 | | ^3A2 | 3 | 0.5234343 | 14.24337 | 114880.542 | 98.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9492217493 2 ^1A1 -459.8467565831 3 ^1A1 -459.8082232802 1 ^3A1 -460.0676492512 2 ^3A1 -459.8784468331 3 ^3A1 -459.8594908473 1 ^1B1 -460.1182848920 2 ^1B1 -459.9241918857 3 ^1B1 -459.8798517651 1 ^3B1 -460.1362239864 2 ^3B1 -459.9410572204 3 ^3B1 -459.8881611197 1 ^1B2 -460.1182848920 2 ^1B2 -459.9241918857 3 ^1B2 -459.8798517651 1 ^3B2 -460.1362239864 2 ^3B2 -459.9410572204 3 ^3B2 -459.8881611197 1 ^1A2 -459.8467599287 2 ^1A2 -459.8444556200 3 ^1A2 -459.8032027044 1 ^3A2 -459.8594870594 2 ^3A2 -459.8431363471 3 ^3A2 -459.8231992775 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11933.540 3006.110 Date and time (Linux) : Wed Jan 22 19:34:29 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 18 minutes 59 seconds Total wall time used in DALTON: 50 minutes 8 seconds Date and time (Linux) : Wed Jan 22 19:34:29 2020 Host name : nazare095.cluster