************************************************************************ *************** 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 19:34:51 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 3.200 ******************************************************************* *********** 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 0.08964252 Isotope 1 1 : 0.00000000 0.00000000 -3.11035748 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 -3.1103574821 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.808974 0.000000 1.000000 0.000000 IC 2.808974 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179915.89 MHz ( 6.001348 cm-1) @ Nuclear repulsion energy : 5.312500000000 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 -1.58643468 -4.03231449 -13.45035333 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120144 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.87 seconds Total CPU time used in HERMIT: 3.39 seconds Total wall time used in HERMIT: 0.86 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 -104.884261 -10.683930 -8.072345 -2.413481 -0.667091 -0.326678 -0.222224 -0.184797 -0.021341 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 19:34:52 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 -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 0.88 seconds WALL time used in FORMSUP is 0.29 seconds @ 1 -459.985516063 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004262 @ MULPOP H 0.09; Cl -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.045627405 2.62D-01 -6.01D-02 5 2 2 0 Virial theorem: -V/T = 1.999685 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.049808509 8.08D-02 -4.18D-03 5 2 2 0 Virial theorem: -V/T = 2.001107 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.050304605 2.10D-02 -4.96D-04 5 2 2 0 Virial theorem: -V/T = 2.000683 @ MULPOP H 0.21; Cl -0.21; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.050392120 6.54D-03 -8.75D-05 5 2 2 0 Virial theorem: -V/T = 2.000719 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.050401956 1.66D-03 -9.84D-06 5 2 2 0 Virial theorem: -V/T = 2.000728 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.050402400 2.69D-04 -4.45D-07 5 2 2 0 Virial theorem: -V/T = 2.000730 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.050402411 6.66D-05 -1.06D-08 5 2 2 0 Virial theorem: -V/T = 2.000730 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.050402411 1.22D-05 -6.24D-10 5 2 2 0 Virial theorem: -V/T = 2.000730 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.050402411 1.32D-06 -1.86D-11 5 2 2 0 Virial theorem: -V/T = 2.000730 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 11 -460.050402411 2.98D-07 -1.71D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.050402411229 2.98D-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 -104.86008706 -10.58003502 -8.04657905 -1.06774163 -0.53948820 0.02247896 0.23507053 0.25243519 0.35862614 0.52475274 0.62761712 0.93561646 0.95311475 1.12564138 1.40600631 1.46513384 1.47859095 1.51447043 1.99571315 2.14351975 2.23896442 2.38226322 2.48531846 3.08742209 3.24592563 2 B1 -8.04521282 -0.46774711 0.30164427 0.42580033 0.70915259 1.13965610 1.44602849 1.56619020 1.64424298 1.91001492 2.31193756 2.62899970 3.92878033 4.00545609 4.06632044 4.30182962 4.49948462 4.55601465 5.99554084 6.23318957 6.64807920 8.49888679 3 B2 -8.04521282 -0.46774711 0.30164427 0.42580033 0.70915259 1.13965610 1.44602849 1.56619020 1.64424298 1.91001492 2.31193756 2.62899970 3.92878033 4.00545609 4.06632044 4.30182962 4.49948462 4.55601465 5.99554084 6.23318957 6.64807920 8.49888679 4 A2 0.52475274 1.47859095 1.51447043 2.14351975 3.93083479 3.94765909 4.01871150 4.30589064 6.13909114 8.10422038 8.71508615 E(LUMO) : 0.02247896 au (symmetry 1) - E(HOMO) : -0.46774711 au (symmetry 3) ------------------------------------------ gap : 0.49022607 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.744 0.505 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.050402411229 @ Nuclear repulsion: 5.312500000000 @ Electronic energy: -465.362902411229 @ Final gradient norm: 0.000000298230 Date and time (Linux) : Wed Jan 22 19:34:52 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 -0.0004 -0.0002 0.1678 0.5934 0.6541 -0.1191 2 H :s 0.0000 0.0000 -0.0001 -0.0053 -0.0200 0.0136 0.2280 3 H :s -0.0000 0.0003 -0.0000 -0.0401 -0.0383 -0.3269 -2.1269 4 H :s -0.0000 0.0002 -0.0000 -0.0392 -0.0681 1.0523 1.6949 5 H :pz -0.0000 -0.0000 -0.0001 -0.0016 0.0026 0.0192 0.0683 6 H :pz 0.0000 -0.0000 0.0002 0.0161 0.0071 -0.0879 -0.2526 7 H :pz -0.0000 0.0001 -0.0001 0.0085 0.0278 0.0219 0.1416 8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0028 0.0105 9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0028 0.0105 11 H :dxx 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0228 0.1296 12 H :dyy 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0228 0.1296 13 H :dzz 0.0000 0.0001 0.0000 0.0031 0.0033 0.0255 0.1244 14 H :fxxz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0088 0.0272 15 H :fyyz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0088 0.0272 16 H :fzzz -0.0000 0.0000 -0.0000 -0.0009 0.0006 0.0080 0.0255 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0002 0.0058 18 Cl :s 0.0025 -1.0031 0.0015 -0.0011 -0.0070 -0.0076 0.0995 19 Cl :s 0.0065 -0.0090 -0.0077 0.9686 -0.1915 -0.2262 0.1971 20 Cl :s 0.0011 0.0093 -0.0009 0.0174 0.0145 0.0621 -1.8490 21 Cl :s -0.0034 -0.0168 0.0011 -0.0343 -0.0028 0.2911 1.4569 22 Cl :s -0.0015 0.0007 0.0021 -0.0080 -0.1108 -1.1508 3.3330 23 Cl :pz -0.0022 -0.0047 0.9878 0.0006 0.0116 -0.0976 -0.0035 24 Cl :pz -0.0073 -0.0264 -0.0388 -0.0177 -0.7026 0.2100 -0.2487 25 Cl :pz 0.0042 0.0167 0.0251 0.0112 0.0059 0.4543 0.0144 26 Cl :pz 0.0045 0.0167 0.0253 -0.0187 -0.0409 -0.7478 -0.0754 27 Cl :pz 0.0016 0.0060 0.0081 0.0043 0.0251 0.6757 0.0867 28 Cl :dxx -0.0006 0.0030 0.0012 -0.0002 -0.0074 -0.0080 -0.0381 29 Cl :dyy -0.0006 0.0030 0.0012 -0.0002 -0.0074 -0.0080 -0.0381 30 Cl :dzz -0.0006 -0.0001 -0.0011 0.0024 0.0167 0.0191 -0.0884 31 Cl :dxx -0.0001 -0.0038 -0.0008 0.0020 0.0105 0.0203 -0.2517 32 Cl :dyy -0.0001 -0.0038 -0.0008 0.0020 0.0105 0.0203 -0.2517 33 Cl :dzz 0.0000 0.0049 0.0057 -0.0005 -0.0102 -0.0102 -0.2267 34 Cl :dxx -0.0001 0.0011 0.0001 0.0036 0.0033 0.1028 -0.6509 35 Cl :dyy -0.0001 0.0011 0.0001 0.0036 0.0033 0.1028 -0.6509 36 Cl :dzz -0.0001 0.0009 0.0001 0.0045 0.0311 0.1053 -0.7884 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0992 0.0054 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0992 0.0054 42 Cl :fzzz -0.0001 -0.0005 -0.0010 0.0013 0.0007 0.1023 0.0042 43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0013 -0.0017 -0.0134 44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0025 -0.0034 -0.0268 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0013 0.0031 -0.0287 46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0013 -0.0017 -0.0134 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0013 0.0031 -0.0287 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0033 0.0048 -0.0182 Orbital 8 9 10 11 12 13 14 1 H :s 0.0346 -0.1936 0.0000 -0.1986 -0.4906 -0.8701 2.3380 2 H :s 0.1248 -0.0459 -0.0000 -0.1815 0.0316 0.0641 1.4590 3 H :s -1.1130 0.1151 -0.0000 1.6330 -0.5214 -0.5533 -7.0370 4 H :s 1.1701 2.2569 -0.0000 -0.6007 0.0076 -1.8408 -0.0018 5 H :pz -0.0019 0.1616 0.0000 -0.4674 -0.2294 -0.6953 -0.2545 6 H :pz -0.0071 -0.5675 -0.0000 1.6988 0.8621 2.5817 0.9684 7 H :pz -0.1376 0.5872 0.0000 -0.9599 -1.1449 -2.7820 -1.3459 8 H :dxx 0.0035 0.0024 0.0012 -0.0052 -0.0076 -0.0112 0.0247 9 H :dyy 0.0035 0.0024 -0.0012 -0.0052 -0.0076 -0.0112 0.0247 10 H :dzz 0.0058 0.0021 0.0000 -0.0074 0.0018 -0.0003 0.0340 11 H :dxx 0.0654 -0.0082 -0.0075 -0.0941 -0.0135 -0.0248 0.5553 12 H :dyy 0.0654 -0.0082 0.0075 -0.0941 -0.0135 -0.0248 0.5553 13 H :dzz 0.0491 0.0441 -0.0000 -0.0487 -0.0785 -0.1514 0.4528 14 H :fxxz -0.0012 0.0617 0.0004 -0.1707 -0.0873 -0.2535 -0.0889 15 H :fyyz -0.0012 0.0617 -0.0004 -0.1707 -0.0873 -0.2535 -0.0889 16 H :fzzz 0.0005 0.0594 0.0000 -0.1734 -0.0858 -0.2622 -0.0967 17 Cl :s -0.0113 -0.0062 -0.0000 -0.0030 -0.0287 0.0132 0.0029 18 Cl :s -0.1905 -0.1061 -0.0000 -0.0545 -0.5485 0.2549 0.0523 19 Cl :s -0.2313 -0.1182 -0.0000 -0.1208 -2.0635 1.0150 0.1707 20 Cl :s 3.8815 2.4289 -0.0000 1.0733 10.7018 -5.7859 -1.3511 21 Cl :s -1.7592 0.1406 0.0000 -0.8862 -12.5653 4.5022 1.6274 22 Cl :s -10.3247 -9.6093 0.0000 -1.7276 -12.4061 13.0377 2.3627 23 Cl :pz 0.4055 -0.9697 -0.0000 -0.5316 0.3988 0.1061 0.9253 24 Cl :pz 1.5813 -3.8074 -0.0000 -1.9235 1.0444 0.0198 2.9112 25 Cl :pz -1.9802 4.2889 0.0000 2.3529 -2.8098 -1.3989 -5.2173 26 Cl :pz 3.4886 -6.9475 0.0000 -3.8851 5.7485 3.1524 9.2652 27 Cl :pz -1.1138 3.9209 0.0000 1.2730 -1.0694 -2.0190 -2.2194 28 Cl :dxx 0.1146 0.0515 -0.0684 0.0785 0.2761 -0.1657 -0.0567 29 Cl :dyy 0.1146 0.0515 0.0684 0.0785 0.2761 -0.1657 -0.0567 30 Cl :dzz 0.1000 0.0889 0.0000 -0.0629 0.2709 -0.0543 0.0286 31 Cl :dxx 0.5139 0.3461 -0.0531 0.1349 1.4342 -0.7777 -0.1226 32 Cl :dyy 0.5139 0.3461 0.0531 0.1349 1.4342 -0.7777 -0.1226 33 Cl :dzz 0.5276 0.2994 -0.0000 0.1716 1.4749 -0.8752 -0.3188 34 Cl :dxx 1.7647 1.4336 -0.4864 0.6193 3.1642 -2.6121 -0.4320 35 Cl :dyy 1.7647 1.4336 0.4864 0.6193 3.1642 -2.6121 -0.4320 36 Cl :dzz 1.8131 1.1903 -0.0000 -0.0913 3.7937 -1.2673 0.0661 37 Cl :fxxz -0.0144 0.0214 -0.0002 0.0074 -0.0328 -0.0290 -0.0453 38 Cl :fyyz -0.0144 0.0214 0.0002 0.0074 -0.0328 -0.0290 -0.0453 39 Cl :fzzz -0.0080 0.0073 -0.0000 0.0069 -0.0196 -0.0045 -0.0255 40 Cl :fxxz -0.4550 0.8980 0.0038 0.5058 -0.7691 -0.4250 -1.2186 41 Cl :fyyz -0.4550 0.8980 -0.0038 0.5058 -0.7691 -0.4250 -1.2186 42 Cl :fzzz -0.4777 0.9582 0.0000 0.5250 -0.8254 -0.5297 -1.4312 43 Cl :g500 0.0306 0.0139 0.0084 0.0091 0.0804 -0.0385 -0.0194 44 Cl :g500 0.0612 0.0277 -0.0000 0.0182 0.1608 -0.0771 -0.0387 45 Cl :g500 0.0584 0.0427 0.0071 0.0221 0.1422 -0.0800 -0.0077 46 Cl :g500 0.0306 0.0139 -0.0084 0.0091 0.0804 -0.0385 -0.0194 47 Cl :g500 0.0584 0.0427 -0.0071 0.0221 0.1422 -0.0800 -0.0077 48 Cl :g500 0.0281 0.0256 0.0000 0.0020 0.0671 -0.0333 0.0143 Orbital 15 1 H :s -0.5832 2 H :s -0.6858 3 H :s 3.4512 4 H :s -0.6570 5 H :pz 0.6703 6 H :pz -2.6567 7 H :pz 1.7838 10 H :dzz -0.0161 11 H :dxx -0.1976 12 H :dyy -0.1976 13 H :dzz -0.2988 14 H :fxxz 0.2348 15 H :fyyz 0.2348 16 H :fzzz 0.2576 18 Cl :s 0.1371 19 Cl :s 0.5416 20 Cl :s -3.2885 21 Cl :s 3.1098 22 Cl :s 4.8840 23 Cl :pz 3.1732 24 Cl :pz 10.3907 25 Cl :pz -14.9214 26 Cl :pz 24.5963 27 Cl :pz -4.5955 28 Cl :dxx 0.0558 29 Cl :dyy 0.0558 30 Cl :dzz -0.3320 31 Cl :dxx -0.6512 32 Cl :dyy -0.6512 33 Cl :dzz -0.0713 34 Cl :dxx -1.2645 35 Cl :dyy -1.2645 36 Cl :dzz -1.3026 37 Cl :fxxz -0.0694 38 Cl :fyyz -0.0694 39 Cl :fzzz -0.0470 40 Cl :fxxz -3.2100 41 Cl :fyyz -3.2100 42 Cl :fzzz -3.3754 43 Cl :g500 0.0173 44 Cl :g500 0.0346 45 Cl :g500 -0.0898 46 Cl :g500 0.0173 47 Cl :g500 -0.0898 48 Cl :g500 -0.0937 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0040 -0.0598 -0.4537 -0.6296 -0.1293 0.5217 2 H :px 0.0001 0.0079 0.2082 1.6330 2.3035 0.4875 -1.9705 3 H :px 0.0001 -0.0188 -0.1185 -0.9546 -1.5129 -0.1471 0.2869 4 H :dxz -0.0000 -0.0001 -0.0002 -0.0019 0.0009 -0.0018 0.0166 5 H :dxz 0.0001 -0.0032 0.0079 0.0070 -0.0005 0.0331 -0.1502 6 H :fxxx -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999 7 H :fxyy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999 8 H :fxzz -0.0000 -0.0015 -0.0208 -0.1701 -0.2395 -0.0468 0.1983 9 Cl :px 1.0019 0.0068 1.2316 -0.1927 -0.0985 3.2751 0.2638 10 Cl :px 0.0021 -0.9535 4.7342 -0.6729 -0.3225 10.5055 0.8954 11 Cl :px -0.0049 -0.0270 -5.3452 0.8034 0.4458 -15.8299 -1.1423 12 Cl :px -0.0036 0.0270 8.4549 -1.2069 -0.7473 26.1310 1.6778 13 Cl :px -0.0008 -0.0354 -3.2437 0.6858 0.6020 -4.8346 -0.3915 14 Cl :dxz -0.0029 0.0025 0.0060 0.1118 -0.1205 -0.0108 0.7327 15 Cl :dxz 0.0080 -0.0013 0.0048 0.0099 -0.0749 0.0166 -1.2986 16 Cl :dxz -0.0001 0.0071 0.0425 0.5274 -0.9581 0.0015 -0.9068 17 Cl :fxxx 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081 18 Cl :fxyy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081 19 Cl :fxzz 0.0007 -0.0005 -0.0152 -0.0043 -0.0038 -0.0667 0.0172 20 Cl :fxxx 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671 21 Cl :fxyy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671 22 Cl :fxzz 0.0001 -0.0079 -1.1428 0.1754 0.1034 -3.5922 -0.5289 23 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438 24 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438 25 Cl :g500 -0.0008 0.0003 -0.0005 0.0004 0.0100 -0.0029 0.2437 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.6258 -2.1578 -0.0622 0.2976 2 H :px -0.0000 2.4054 8.2176 0.2205 -1.1384 3 H :px 0.0000 -0.9955 -1.6318 -0.1173 0.9110 4 H :dxz -0.0000 -0.0197 0.0110 0.0086 -0.1356 5 H :dxz -0.0000 0.1419 -0.1043 -0.0786 1.2681 6 H :fxxx -0.0008 -0.2316 -0.8208 -0.0250 0.1125 7 H :fxyy 0.0025 -0.2316 -0.8208 -0.0250 0.1125 8 H :fxzz 0.0000 -0.2554 -0.8141 -0.0187 0.1015 9 Cl :px -0.0000 -0.1526 -0.3008 1.0180 -0.3634 10 Cl :px -0.0000 -0.5506 -0.9965 4.7064 -1.1136 11 Cl :px 0.0000 0.8302 1.4559 -11.4583 0.7485 12 Cl :px 0.0000 -1.5771 -2.3848 30.8685 0.5148 13 Cl :px 0.0000 0.4876 0.6444 -2.7341 0.1587 14 Cl :dxz 0.0000 0.5830 0.0979 0.0148 0.0133 15 Cl :dxz -0.0000 -0.9968 -0.1222 -0.0458 0.1036 16 Cl :dxz 0.0000 -0.8557 -0.1629 -0.0819 0.7584 17 Cl :fxxx 0.0216 0.0157 0.0006 -0.1834 -0.0228 18 Cl :fxyy -0.0649 0.0157 0.0006 -0.1834 -0.0228 19 Cl :fxzz -0.0000 -0.0331 0.0313 -0.1833 0.0252 20 Cl :fxxx -0.2167 0.0876 0.3935 -4.2188 0.0530 21 Cl :fxyy 0.6501 0.0876 0.3935 -4.2188 0.0530 22 Cl :fxzz -0.0000 0.7234 0.0766 -4.1527 -0.5744 23 Cl :g500 0.0005 0.1845 0.0286 0.0068 -0.0017 24 Cl :g500 -0.0016 0.1845 0.0286 0.0068 -0.0017 25 Cl :g500 0.0000 0.1874 0.0084 0.0104 -0.0743 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0040 -0.0598 -0.4537 -0.6296 -0.1293 0.5217 2 H :py 0.0001 0.0079 0.2082 1.6330 2.3035 0.4875 -1.9705 3 H :py 0.0001 -0.0188 -0.1185 -0.9546 -1.5129 -0.1471 0.2869 4 H :dyz -0.0000 -0.0001 -0.0002 -0.0019 0.0009 -0.0018 0.0166 5 H :dyz 0.0001 -0.0032 0.0079 0.0070 -0.0005 0.0331 -0.1502 6 H :fxxy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999 7 H :fyyy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999 8 H :fyzz -0.0000 -0.0015 -0.0208 -0.1701 -0.2395 -0.0468 0.1983 9 Cl :py 1.0019 0.0068 1.2316 -0.1927 -0.0985 3.2751 0.2638 10 Cl :py 0.0021 -0.9535 4.7342 -0.6729 -0.3225 10.5055 0.8954 11 Cl :py -0.0049 -0.0270 -5.3452 0.8034 0.4458 -15.8299 -1.1423 12 Cl :py -0.0036 0.0270 8.4549 -1.2069 -0.7473 26.1310 1.6778 13 Cl :py -0.0008 -0.0354 -3.2437 0.6858 0.6020 -4.8346 -0.3915 14 Cl :dyz -0.0029 0.0025 0.0060 0.1118 -0.1205 -0.0108 0.7327 15 Cl :dyz 0.0080 -0.0013 0.0048 0.0099 -0.0749 0.0166 -1.2986 16 Cl :dyz -0.0001 0.0071 0.0425 0.5274 -0.9581 0.0015 -0.9068 17 Cl :fxxy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081 18 Cl :fyyy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081 19 Cl :fyzz 0.0007 -0.0005 -0.0152 -0.0043 -0.0038 -0.0667 0.0172 20 Cl :fxxy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671 21 Cl :fyyy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671 22 Cl :fyzz 0.0001 -0.0079 -1.1428 0.1754 0.1034 -3.5922 -0.5289 23 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438 24 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438 25 Cl :g500 -0.0008 0.0003 -0.0005 0.0004 0.0100 -0.0029 0.2437 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.6258 -2.1578 -0.0622 0.2976 2 H :py 0.0000 2.4054 8.2176 0.2205 -1.1384 3 H :py 0.0000 -0.9955 -1.6318 -0.1173 0.9110 4 H :dyz -0.0000 -0.0197 0.0110 0.0086 -0.1356 5 H :dyz 0.0000 0.1419 -0.1043 -0.0786 1.2681 6 H :fxxy 0.0025 -0.2316 -0.8208 -0.0250 0.1125 7 H :fyyy -0.0008 -0.2316 -0.8208 -0.0250 0.1125 8 H :fyzz 0.0000 -0.2554 -0.8141 -0.0187 0.1015 9 Cl :py -0.0000 -0.1526 -0.3008 1.0180 -0.3634 10 Cl :py -0.0000 -0.5506 -0.9965 4.7064 -1.1136 11 Cl :py 0.0000 0.8302 1.4559 -11.4583 0.7485 12 Cl :py 0.0000 -1.5771 -2.3848 30.8685 0.5148 13 Cl :py 0.0000 0.4876 0.6444 -2.7341 0.1587 14 Cl :dyz 0.0000 0.5830 0.0979 0.0148 0.0133 15 Cl :dyz -0.0000 -0.9968 -0.1222 -0.0458 0.1036 16 Cl :dyz 0.0000 -0.8557 -0.1629 -0.0819 0.7584 17 Cl :fxxy -0.0649 0.0157 0.0006 -0.1834 -0.0228 18 Cl :fyyy 0.0216 0.0157 0.0006 -0.1834 -0.0228 19 Cl :fyzz -0.0000 -0.0331 0.0313 -0.1833 0.0252 20 Cl :fxxy 0.6501 0.0876 0.3935 -4.2188 0.0530 21 Cl :fyyy -0.2167 0.0876 0.3935 -4.2188 0.0530 22 Cl :fyzz -0.0000 0.7234 0.0766 -4.1527 -0.5744 23 Cl :g500 -0.0016 0.1845 0.0286 0.0068 -0.0017 24 Cl :g500 0.0005 0.1845 0.0286 0.0068 -0.0017 25 Cl :g500 0.0000 0.1874 0.0084 0.0104 -0.0743 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0024 -0.0156 0.0360 -0.1374 0.0042 -0.0000 0.0001 2 H :dxy 0.0150 0.1019 -0.2429 1.0576 -0.1533 0.0000 0.0528 3 H :fxyz -0.0009 -0.0040 -0.0051 -0.0093 0.1197 0.0000 -0.0064 4 Cl :dxy 0.1368 -0.8999 -0.2092 0.0812 -0.0838 0.0000 -0.3728 5 Cl :dxy 0.1063 1.5665 0.3799 -0.1513 -0.4693 -0.0000 -2.4280 6 Cl :dxy 0.9728 0.9779 0.2719 -0.2148 -0.0981 0.0000 -0.6122 7 Cl :fxyz 0.0003 0.0234 -0.0968 -0.0121 -0.0955 0.0000 0.0638 8 Cl :fxyz -0.0075 -0.1980 0.9665 0.4181 0.0343 -0.0000 -0.0236 9 Cl :g500 -0.0168 -0.2907 -0.0693 0.0221 -0.0245 -0.2887 0.4427 10 Cl :g500 -0.0168 -0.2907 -0.0693 0.0221 -0.0245 0.2887 0.4427 11 Cl :g500 -0.0143 -0.2912 -0.0764 0.0704 0.7105 0.0000 0.2945 Orbital 8 9 10 1 H :dxy -0.0001 0.0357 -1.2322 2 H :dxy -0.1163 0.0519 0.6349 3 H :fxyz 0.0464 1.0018 0.0473 4 Cl :dxy 0.0191 0.0630 0.0076 5 Cl :dxy 0.0752 -0.1425 -0.0365 6 Cl :dxy 0.0394 -0.0435 -0.0680 7 Cl :fxyz 1.2613 -0.1109 -0.0520 8 Cl :fxyz -0.7132 0.1772 0.1020 9 Cl :g500 -0.0236 0.0360 0.0148 10 Cl :g500 -0.0236 0.0360 0.0148 11 Cl :g500 0.0355 -0.1239 -0.0338 Total CPU time used in SIRIUS : 1.84 seconds Total wall time used in SIRIUS : 0.53 seconds Date and time (Linux) : Wed Jan 22 19:34:52 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4105313077589585 Iter. 1: Coupled cluster CC2 energy : -460.4104862301510366 Iter. 2: Coupled cluster CC2 energy : -460.4121991338042790 Iter. 3: Coupled cluster CC2 energy : -460.4124033836907870 Iter. 4: Coupled cluster CC2 energy : -460.4123589017685845 Iter. 5: Coupled cluster CC2 energy : -460.4123580366821784 Iter. 6: Coupled cluster CC2 energy : -460.4123606608166028 Iter. 7: Coupled cluster CC2 energy : -460.4123604871364250 Iter. 8: Coupled cluster CC2 energy : -460.4123603754827627 Iter. 9: Coupled cluster CC2 energy : -460.4123603948744403 Iter. 10: Coupled cluster CC2 energy : -460.4123603960696869 CC2 energy converged to within 0.10D-07 is -460.412360396070 Final 2-norm of the CC vector function: 3.04459655D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0504024112 Total MP2 energy: -460.4105313078 Total CC2 energy: -460.4123603961 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3468191863 9.4374301285 2 0.4963925382 13.5075280761 3 0.5229158556 14.2292642550 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.065541209817695 @@ 1 2 -459.915967857862938 @@ 1 3 -459.889444540514774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8264 % Double Excitation Contribution : 3.1736 % ||T1||/||T2|| : 5.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.943657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.061868 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.046527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7163 % Double Excitation Contribution : 3.2837 % ||T1||/||T2|| : 5.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.674121 | | 3 3 | 1 2 | 285 | | -0.674121 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.050974 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.050974 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.046968 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.046968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2721 % Double Excitation Contribution : 3.7279 % ||T1||/||T2|| : 5.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.738969 | | 1 1 | 3 5 | 175 | | 0.315407 | | 2 2 | 1 2 | 239 | | -0.325012 | | 3 3 | 1 2 | 285 | | -0.325012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.046464 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045171 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.045171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038615 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896807730 5.1614763910 2 0.4636610876 12.6168599982 3 0.4828129972 13.1380099696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.222679623081945 @@ 1 2 -459.948699308460050 @@ 1 3 -459.929547398825832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4948 % Double Excitation Contribution (+/-): 0.1358 % / 0.3694 % ||T1||/||T2|| : 14.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.939805 | | 1 1 | 2 5 | 174 | | -0.265501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014922 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0511 % Double Excitation Contribution (+/-): 0.3640 % / 0.5849 % ||T1||/||T2|| : 10.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.660788 | | 2 2 | 2 2 | 240 | | 0.202816 | | 3 3 | 1 2 | 285 | | 0.660788 | | 3 3 | 2 2 | 286 | | 0.202816 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.025267 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.025267 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8914 % Double Excitation Contribution (+/-): 0.3224 % / 0.7863 % ||T1||/||T2|| : 9.4446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.668218 | | 2 2 | 2 2 | 240 | | -0.202639 | | 3 3 | 1 2 | 285 | | 0.668218 | | 3 3 | 2 2 | 286 | | 0.202639 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.024897 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024897 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021058 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1775799786 4.8321970262 2 0.4241195619 11.5408803485 3 0.4630667855 12.6006882159 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.234780417450793 @@ 2 2 -459.988240834217606 @@ 2 3 -459.949293610540565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0700 % Double Excitation Contribution : 4.9300 % ||T1||/||T2|| : 4.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.948219 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.127668 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.054702 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.045537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3718 % Double Excitation Contribution : 4.6282 % ||T1||/||T2|| : 4.5395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.920201 | | 1 2 | 3 2 | 161 | | -0.246894 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.054542 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.102572 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.077532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7477 % Double Excitation Contribution : 4.2523 % ||T1||/||T2|| : 4.7451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.217016 | | 1 2 | 3 2 | 161 | | 0.943085 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.041582 | | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.065713 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.072458 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.056279 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.055870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041242 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1593262280 4.3354872047 2 0.4088932317 11.1265508282 3 0.4545620574 12.3692627914 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.253034168074294 @@ 2 2 -460.003467164387246 @@ 2 3 -459.957798338662428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7836 % Double Excitation Contribution (+/-): 0.2268 % / 0.9895 % ||T1||/||T2|| : 9.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.959349 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.053044 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.025508 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.025356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.4050 % / 0.9268 % ||T1||/||T2|| : 8.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.895730 | | 1 2 | 3 2 | 161 | | -0.340993 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.025644 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.039966 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.046500 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.025517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5060 % Double Excitation Contribution (+/-): 0.4711 % / 1.0229 % ||T1||/||T2|| : 8.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.299404 | | 1 2 | 3 2 | 161 | | 0.924978 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.027528 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.032974 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.031287 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.033512 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.031422 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.027183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024446 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1775799786 4.8321970262 2 0.4241195619 11.5408803485 3 0.4630667855 12.6006882159 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.234780417450793 @@ 3 2 -459.988240834217663 @@ 3 3 -459.949293610540622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0700 % Double Excitation Contribution : 4.9300 % ||T1||/||T2|| : 4.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.948219 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.045537 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.127668 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.054702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3718 % Double Excitation Contribution : 4.6282 % ||T1||/||T2|| : 4.5395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.920201 | | 1 3 | 3 2 | 183 | | -0.246894 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.054542 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.077532 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.102572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7477 % Double Excitation Contribution : 4.2523 % ||T1||/||T2|| : 4.7451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.217016 | | 1 3 | 3 2 | 183 | | 0.943085 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.065713 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.041582 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.056279 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.055870 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.072458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041242 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1593262280 4.3354872047 2 0.4088932317 11.1265508282 3 0.4545620574 12.3692627914 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.253034168074350 @@ 3 2 -460.003467164387303 @@ 3 3 -459.957798338662485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7836 % Double Excitation Contribution (+/-): 0.2268 % / 0.9895 % ||T1||/||T2|| : 9.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.959349 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.025356 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.053044 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.025508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.4050 % / 0.9268 % ||T1||/||T2|| : 8.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.895730 | | 1 3 | 3 2 | 183 | | -0.340993 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.025644 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.025517 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.039966 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.046500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5060 % Double Excitation Contribution (+/-): 0.4711 % / 1.0229 % ||T1||/||T2|| : 8.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.299404 | | 1 3 | 3 2 | 183 | | 0.924978 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.027528 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.032974 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.033512 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.031422 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.027183 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.031287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024446 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4963924442 13.5075255176 2 0.4985712635 13.5668142064 3 0.5487440202 14.9320843660 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.915967951886046 @@ 4 2 -459.913789132598765 @@ 4 3 -459.863616375891240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2232 % Double Excitation Contribution : 3.7768 % ||T1||/||T2|| : 5.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.672410 | | 3 2 | 1 2 | 79 | | 0.672391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050837 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050186 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.043511 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.050840 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043512 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3543 % Double Excitation Contribution : 3.6457 % ||T1||/||T2|| : 5.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.665162 | | 3 2 | 1 2 | 79 | | 0.665164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050858 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.040991 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.040991 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.050858 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.040991 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.040991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.196320 Printed all double excitations greater than 0.038188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6291 % Double Excitation Contribution : 3.3709 % ||T1||/||T2|| : 5.3541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.657638 | | 3 2 | 2 2 | 80 | | -0.657668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.043548 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.043546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4828121989 13.1379882467 2 0.5000825940 13.6079396008 3 0.5279212006 14.3654666221 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.929548197125428 @@ 4 2 -459.912277802117330 @@ 4 3 -459.884439195468701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8913 % Double Excitation Contribution (+/-): 0.3224 % / 0.7863 % ||T1||/||T2|| : 9.4445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.668213 | | 2 3 | 2 2 | 126 | | 0.202650 | | 3 2 | 1 2 | 79 | | 0.668218 | | 3 2 | 2 2 | 80 | | 0.202660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.024891 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.024893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7438 % Double Excitation Contribution (+/-): 0.3431 % / 0.9131 % ||T1||/||T2|| : 8.8660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676271 | | 3 2 | 1 2 | 79 | | -0.676270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.025830 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024257 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.025831 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0392 % Double Excitation Contribution (+/-): 0.2725 % / 0.6883 % ||T1||/||T2|| : 10.1530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.201662 | | 2 3 | 2 2 | 126 | | 0.654277 | | 3 2 | 1 2 | 79 | | -0.201683 | | 3 2 | 2 2 | 80 | | 0.654319 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.020577 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.020053 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.020579 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.020056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019604 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4123603960696869 Iter. 1: Coupled cluster CCSD energy : -460.4211997771390656 Iter. 2: Coupled cluster CCSD energy : -460.4276755450488281 Iter. 3: Coupled cluster CCSD energy : -460.4275787321120674 Iter. 4: Coupled cluster CCSD energy : -460.4275679337532097 Iter. 5: Coupled cluster CCSD energy : -460.4275922777238179 Iter. 6: Coupled cluster CCSD energy : -460.4275958798848478 Iter. 7: Coupled cluster CCSD energy : -460.4275948207807119 Iter. 8: Coupled cluster CCSD energy : -460.4275955035377592 Iter. 9: Coupled cluster CCSD energy : -460.4275954393817187 Iter. 10: Coupled cluster CCSD energy : -460.4275953945656283 Iter. 11: Coupled cluster CCSD energy : -460.4275953976531923 CCSD energy converged to within 0.10D-07 is -460.427595397653 Final 2-norm of the CC vector function: 7.29811196D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0504024112 Total RSTAR energy: -460.4123603961 Total CCSD energy: -460.4275953977 +--------------------------------------------+ ! 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: 108415 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 0.3447774906 9.3818727635 2 0.4940198237 13.4429632296 3 0.5203817228 14.1603069936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.082817907059166 @@ 1 2 -459.933575573970529 @@ 1 3 -459.907213674902323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4870 % Double Excitation Contribution : 5.5130 % ||T1||/||T2|| : 4.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.926169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.116454 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.056963 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.047118 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.194409 Printed all double excitations greater than 0.046960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6466 % Double Excitation Contribution : 4.3534 % ||T1||/||T2|| : 4.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670325 | | 3 3 | 1 2 | 285 | | -0.670325 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.055641 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055641 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.049814 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.049814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7449 % Double Excitation Contribution : 6.2551 % ||T1||/||T2|| : 3.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.765556 | | 1 1 | 3 5 | 175 | | 0.316953 | | 2 2 | 1 2 | 239 | | -0.267166 | | 3 3 | 1 2 | 285 | | -0.267166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.066919 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.085051 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.074139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.193644 Printed all double excitations greater than 0.050020 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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 0.1890694992 5.1448427849 2 0.4619982831 12.5716127861 3 0.4809478965 13.0872579973 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.238525898461660 @@ 1 2 -459.965597114539889 @@ 1 3 -459.946647501128666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3340 % Double Excitation Contribution (+/-): 0.1402 % / 0.5257 % ||T1||/||T2|| : 12.2129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.938396 | | 1 1 | 2 5 | 174 | | -0.267445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016806 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.017981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8773 % Double Excitation Contribution (+/-): 0.3384 % / 0.7843 % ||T1||/||T2|| : 9.3847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.656482 | | 2 2 | 2 2 | 240 | | 0.213288 | | 3 3 | 1 2 | 285 | | 0.656482 | | 3 3 | 2 2 | 286 | | 0.213288 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029255 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.029255 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7103 % Double Excitation Contribution (+/-): 0.2553 % / 1.0344 % ||T1||/||T2|| : 8.7487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.666876 | | 2 2 | 2 2 | 240 | | -0.203573 | | 3 3 | 1 2 | 285 | | 0.666876 | | 3 3 | 2 2 | 286 | | 0.203573 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.028900 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.028900 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022713 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.1707185825 4.6454889400 2 0.4238770411 11.5342810242 3 0.4644583509 12.6385546352 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.256876815158762 @@ 2 2 -460.003718356515549 @@ 2 3 -459.963137046776808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8758 % Double Excitation Contribution : 9.1242 % ||T1||/||T2|| : 3.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.923341 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.202052 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.080330 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.061152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.190658 Printed all double excitations greater than 0.060412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1866 % Double Excitation Contribution : 5.8134 % ||T1||/||T2|| : 4.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.888193 | | 1 2 | 3 2 | 161 | | -0.314464 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.110963 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.074051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194100 Printed all double excitations greater than 0.048222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0684 % Double Excitation Contribution : 4.9316 % ||T1||/||T2|| : 4.3906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.272685 | | 1 2 | 3 2 | 161 | | 0.918687 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.062908 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.071868 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064978 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.050758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044414 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.1552121025 4.2235361564 2 0.4078895189 11.0992384133 3 0.4565581245 12.4235785402 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.272383295109080 @@ 2 2 -460.019705878777984 @@ 2 3 -459.971037273142713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9350 % Double Excitation Contribution (+/-): 0.1629 % / 1.9022 % ||T1||/||T2|| : 6.8866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.952157 | | 1 2 | 2 2 | 160 | | -0.205764 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.088541 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.039631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4137 % Double Excitation Contribution (+/-): 0.3150 % / 1.2713 % ||T1||/||T2|| : 7.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.868336 | | 1 2 | 3 2 | 161 | | -0.395357 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031681 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.055377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4859 % Double Excitation Contribution (+/-): 0.3303 % / 1.1839 % ||T1||/||T2|| : 8.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.342366 | | 1 2 | 3 2 | 161 | | 0.900651 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.031486 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.031157 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.027166 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.035311 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.025260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024610 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.1707185825 4.6454889400 2 0.4238770411 11.5342810242 3 0.4644583509 12.6385546352 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.256876815158705 @@ 3 2 -460.003718356515435 @@ 3 3 -459.963137046776637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8758 % Double Excitation Contribution : 9.1242 % ||T1||/||T2|| : 3.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.923341 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.202052 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.080330 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.061152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.190658 Printed all double excitations greater than 0.060412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1866 % Double Excitation Contribution : 5.8134 % ||T1||/||T2|| : 4.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.888193 | | 1 3 | 3 2 | 183 | | -0.314464 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.074051 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.110963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194100 Printed all double excitations greater than 0.048222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0684 % Double Excitation Contribution : 4.9316 % ||T1||/||T2|| : 4.3906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.272685 | | 1 3 | 3 2 | 183 | | 0.918687 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.062908 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064978 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.050758 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.071868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.1552121025 4.2235361564 2 0.4078895189 11.0992384133 3 0.4565581245 12.4235785402 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.272383295108966 @@ 3 2 -460.019705878777870 @@ 3 3 -459.971037273142542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9350 % Double Excitation Contribution (+/-): 0.1629 % / 1.9022 % ||T1||/||T2|| : 6.8866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.952157 | | 1 3 | 2 2 | 182 | | -0.205764 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.088541 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.039631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4137 % Double Excitation Contribution (+/-): 0.3150 % / 1.2713 % ||T1||/||T2|| : 7.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.868336 | | 1 3 | 3 2 | 183 | | -0.395357 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031681 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.055377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4859 % Double Excitation Contribution (+/-): 0.3303 % / 1.1839 % ||T1||/||T2|| : 8.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.342366 | | 1 3 | 3 2 | 183 | | 0.900651 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.031486 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.027166 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.035311 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.025260 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.031157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024610 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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 0.4940199602 13.4429669436 2 0.4959699861 13.4960298497 3 0.5447012297 14.8220744398 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.933575437481750 @@ 4 2 -459.931625411506104 @@ 4 3 -459.882894167998870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1032 % Double Excitation Contribution : 4.8968 % ||T1||/||T2|| : 4.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.668417 | | 3 2 | 1 2 | 79 | | 0.668417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055484 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.054907 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044438 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.055484 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044438 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.054907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2588 % Double Excitation Contribution : 4.7412 % ||T1||/||T2|| : 4.4824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.660855 | | 3 2 | 1 2 | 79 | | 0.660855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055873 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.055873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3789 % Double Excitation Contribution : 4.6211 % ||T1||/||T2|| : 4.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.650314 | | 3 2 | 2 2 | 80 | | -0.650342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008804 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008805 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009691 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.011144 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009797 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009689 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.011143 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009797 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012063 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.032657 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015828 | | 1 2 3 1 | 33 2 1 4 | 170 71 | 15780 | 0.015454 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.032657 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015454 | | 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | -0.009966 | | 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | 0.009966 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.016075 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016075 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.016036 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.032656 | | 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | -0.009966 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015453 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016075 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012062 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.016035 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.032656 | | 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | -0.009966 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015828 | | 3 1 1 2 | 2 34 4 2 | 71 192 | 42664 | 0.015453 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.016075 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.031550 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.010587 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.010328 | | 1 1 3 2 | 32 12 1 1 | 169 127 | 28267 | 0.009709 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.011147 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.031549 | | 1 1 3 2 | 33 23 1 2 | 170 181 | 40310 | -0.011147 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.031549 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.011147 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.010587 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.010586 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.010328 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.010328 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.031550 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.010587 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.010328 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.009709 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.009709 | | 1 1 3 2 | 33 33 2 2 | 213 191 | 42583 | -0.009709 | | 1 1 3 2 | 22 34 1 2 | 159 192 | 42752 | -0.011147 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010236 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.010641 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.040782 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.017470 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017966 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008963 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.009831 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010236 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.028506 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.010759 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.008659 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010393 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015275 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.020890 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011253 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014840 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036875 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018194 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015275 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | -0.010575 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.020890 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011253 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010236 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014840 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.011038 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.015663 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011722 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.020891 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.011009 | | 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | 0.009082 | | 2 1 3 1 | 15 37 2 4 | 139 166 | 74123 | 0.011253 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021864 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013190 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015275 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015275 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.010640 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014839 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.011037 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014839 | | 4 3 1 3 | 2 2 1 1 | 2 263 | 88245 | 0.011253 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.040779 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.017469 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017965 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008962 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.009830 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010236 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018193 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015275 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.028505 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.010759 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.008659 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015275 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015275 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021863 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | 0.010574 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.015663 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011722 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.020890 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.011009 | | 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | -0.009082 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013189 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015275 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036873 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.008599 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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 0.4809489249 13.0872859818 2 0.4972824305 13.5317432773 3 0.5247870369 14.2801816896 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.946646472717873 @@ 4 2 -459.930312967149746 @@ 4 3 -459.902808360747827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7104 % Double Excitation Contribution (+/-): 0.2552 % / 1.0344 % ||T1||/||T2|| : 8.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.666875 | | 2 3 | 2 2 | 126 | | 0.203570 | | 3 2 | 1 2 | 79 | | 0.666875 | | 3 2 | 2 2 | 80 | | 0.203570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.028902 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.028902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5296 % Double Excitation Contribution (+/-): 0.2628 % / 1.2076 % ||T1||/||T2|| : 8.1860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676467 | | 3 2 | 1 2 | 79 | | -0.676467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.028828 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.026474 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.028828 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.026474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.2014 % / 1.0142 % ||T1||/||T2|| : 9.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.202343 | | 2 3 | 2 2 | 126 | | 0.651035 | | 3 2 | 1 2 | 79 | | -0.202344 | | 3 2 | 2 2 | 80 | | 0.651035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005126 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005396 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004898 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005126 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005396 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004898 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004622 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005338 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009553 | | 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006516 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005788 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016379 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007848 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.005308 | | 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | -0.005693 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.015052 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004554 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004677 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007642 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.012532 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005788 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016379 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.005308 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007848 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007642 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004622 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005338 | | 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | 0.005693 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.015052 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.012532 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004554 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009553 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004677 | | 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006516 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005087 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.017760 | | 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | 0.006011 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005523 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005736 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004847 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.017760 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006305 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005524 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005736 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.005168 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.005168 | | 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | 0.006011 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005087 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | 0.004506 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | -0.005539 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.016321 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.019783 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005739 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.008493 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006308 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008894 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004454 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004939 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005047 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004948 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013278 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005064 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004437 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007284 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017240 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008052 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005532 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.005468 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006228 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005696 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007901 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006053 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006159 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010837 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005544 | | 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.004683 | | 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005601 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011056 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006672 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007805 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | 0.004506 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | -0.005539 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006228 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007284 | | 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005601 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.016320 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.019783 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005739 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.008493 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006308 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008894 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004454 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004939 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005047 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008052 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005532 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004948 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013278 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005064 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005697 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011056 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.005468 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007901 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006053 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006159 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010837 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005544 | | 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.004683 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006672 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007805 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017240 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.004410 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4275953976531923 Iter. 1: Coupled cluster CC3 energy : -460.4399220243507216 Iter. 2: Coupled cluster CC3 energy : -460.4403263402706443 Iter. 3: Coupled cluster CC3 energy : -460.4407003247715124 Iter. 4: Coupled cluster CC3 energy : -460.4407331356521809 Iter. 5: Coupled cluster CC3 energy : -460.4407219395712900 Iter. 6: Coupled cluster CC3 energy : -460.4407226032317340 Iter. 7: Coupled cluster CC3 energy : -460.4407233916814448 Iter. 8: Coupled cluster CC3 energy : -460.4407231115778245 Iter. 9: Coupled cluster CC3 energy : -460.4407230762053018 Iter. 10: Coupled cluster CC3 energy : -460.4407230563375606 Iter. 11: Coupled cluster CC3 energy : -460.4407230535588269 CC3 energy converged to within 0.10D-07 is -460.440723053559 Final 2-norm of the CC vector function: 2.35658719D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0504024112 Total RSTAR energy: -460.4275953977 Total CC3 energy: -460.4407230536 +--------------------------------------------+ ! 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: 108415 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= 0.520382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3394561491 9.2370716970 2 0.4914344092 13.3726105217 3 0.5143929060 13.9973430006 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.101266904408988 @@ 1 2 -459.949288644397882 @@ 1 3 -459.926330147538238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0830 % Double Excitation Contribution : 6.9170 % ||T1||/||T2|| : 3.6684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.922610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.141538 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.069810 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055917 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2114 % Double Excitation Contribution : 5.7886 % ||T1||/||T2|| : 4.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.664961 | | 3 3 | 1 2 | 285 | | -0.664961 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.072138 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.072138 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057063 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.194125 Printed all double excitations greater than 0.048119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2260 % Double Excitation Contribution : 16.7740 % ||T1||/||T2|| : 2.2275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.747484 | | 1 1 | 3 5 | 175 | | 0.272914 | | 2 2 | 2 2 | 240 | | -0.205234 | | 3 3 | 2 2 | 286 | | -0.205234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.188878 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.159852 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.101854 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.119500 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.119500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.182457 Printed all double excitations greater than 0.081912 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= 0.514393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339475 9.237582 2 0.491442 13.372808 3 0.514438 13.998580 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.926284692122067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0839 % Double Excitation Contribution : 6.9161 % ||T1||/||T2|| : 3.6687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.922614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.141516 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.069795 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055912 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.192960 Printed all double excitations greater than 0.052597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2150 % Double Excitation Contribution : 5.7850 % ||T1||/||T2|| : 4.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.664973 | | 3 3 | 1 2 | 285 | | -0.664973 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.072100 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.072100 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057035 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3662 % Double Excitation Contribution : 16.6338 % ||T1||/||T2|| : 2.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.748202 | | 1 1 | 3 5 | 175 | | 0.273187 | | 2 2 | 2 2 | 240 | | -0.205282 | | 3 3 | 2 2 | 286 | | -0.205282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.187857 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.159344 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.101718 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.118381 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.118381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.182610 Printed all double excitations greater than 0.081569 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= 0.491442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339566 9.240063 2 0.491468 13.373527 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.949254974226392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0985 % Double Excitation Contribution : 6.9015 % ||T1||/||T2|| : 3.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.922636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.141287 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.069693 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055855 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.192975 Printed all double excitations greater than 0.052541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2382 % Double Excitation Contribution : 5.7618 % ||T1||/||T2|| : 4.0442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665077 | | 3 3 | 1 2 | 285 | | -0.665077 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.071885 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.071885 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.056940 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194153 Printed all double excitations greater than 0.048007 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340107 9.254792 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340106 9.254752 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.100617156324176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1777 % Double Excitation Contribution : 6.8223 % ||T1||/||T2|| : 3.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.922811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.139959 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.069048 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055497 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.193057 Printed all double excitations greater than 0.052239 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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= 0.480948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907673142 5.1910426816 2 0.4607929059 12.5388128049 3 0.4790976680 13.0369107187 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.249955739350582 @@ 1 2 -459.979930147613857 @@ 1 3 -459.961625385534887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2183 % Double Excitation Contribution (+/-): 0.1668 % / 0.6149 % ||T1||/||T2|| : 11.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.938472 | | 1 1 | 2 5 | 174 | | -0.266314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019180 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.4647 % / 1.0279 % ||T1||/||T2|| : 8.1240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.655255 | | 2 2 | 2 2 | 240 | | 0.213957 | | 3 3 | 1 2 | 285 | | 0.655255 | | 3 3 | 2 2 | 286 | | 0.213957 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.036969 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.036969 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2747 % Double Excitation Contribution (+/-): 0.3494 % / 1.3760 % ||T1||/||T2|| : 7.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.665771 | | 2 2 | 2 2 | 240 | | -0.202393 | | 3 3 | 1 2 | 285 | | 0.665771 | | 3 3 | 2 2 | 286 | | 0.202393 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.037053 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.037053 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026270 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= 0.479098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190767 5.191041 2 0.460790 12.538726 3 0.479094 13.036816 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.961628882180605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2183 % Double Excitation Contribution (+/-): 0.1668 % / 0.6149 % ||T1||/||T2|| : 11.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.938472 | | 1 1 | 2 5 | 174 | | -0.266315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019180 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.4647 % / 1.0279 % ||T1||/||T2|| : 8.1240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.655255 | | 2 2 | 2 2 | 240 | | 0.213957 | | 3 3 | 1 2 | 285 | | 0.655255 | | 3 3 | 2 2 | 286 | | 0.213957 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.036969 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.036969 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2747 % Double Excitation Contribution (+/-): 0.3494 % / 1.3760 % ||T1||/||T2|| : 7.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.665771 | | 2 2 | 2 2 | 240 | | -0.202393 | | 3 3 | 1 2 | 285 | | 0.665771 | | 3 3 | 2 2 | 286 | | 0.202393 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.037053 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.037053 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026270 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= 0.460790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190781 5.191413 2 0.460799 12.538984 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.979923873258031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2190 % Double Excitation Contribution (+/-): 0.1666 % / 0.6144 % ||T1||/||T2|| : 11.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.938477 | | 1 1 | 2 5 | 174 | | -0.266320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019163 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5106 % Double Excitation Contribution (+/-): 0.4635 % / 1.0260 % ||T1||/||T2|| : 8.1326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.655256 | | 2 2 | 2 2 | 240 | | 0.213997 | | 3 3 | 1 2 | 285 | | 0.655256 | | 3 3 | 2 2 | 286 | | 0.213997 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.036909 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.036909 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024408 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190978 5.196777 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190978 5.196776 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 -460.249745033222894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2297 % Double Excitation Contribution (+/-): 0.1639 % / 0.6064 % ||T1||/||T2|| : 11.3498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.938482 | | 1 1 | 2 5 | 174 | | -0.266415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018899 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.019825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017553 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.464458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1626593983 4.4261873826 2 0.4198654083 11.4251189430 3 0.4609476916 12.5430247360 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.278063655256403 @@ 2 2 -460.020857645212004 @@ 2 3 -459.979775361988743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7405 % Double Excitation Contribution : 12.2595 % ||T1||/||T2|| : 2.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.905873 | | 1 2 | 2 2 | 160 | | -0.187717 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.248039 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.093100 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.070543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187340 Printed all double excitations greater than 0.070027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0069 % Double Excitation Contribution : 7.9931 % ||T1||/||T2|| : 3.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.881945 | | 1 2 | 3 2 | 161 | | -0.291426 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056664 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.147274 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.088621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191840 Printed all double excitations greater than 0.056544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3455 % Double Excitation Contribution : 6.6545 % ||T1||/||T2|| : 3.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.250246 | | 1 2 | 3 2 | 161 | | 0.918439 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.082411 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084713 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083661 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193231 Printed all double excitations greater than 0.051592 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= 0.460948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162673 4.426561 2 0.419866 11.425122 3 0.460952 12.543144 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.979770980195951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7409 % Double Excitation Contribution : 12.2591 % ||T1||/||T2|| : 2.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.905880 | | 1 2 | 2 2 | 160 | | -0.187695 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.248031 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.093099 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.070548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187340 Printed all double excitations greater than 0.070026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0077 % Double Excitation Contribution : 7.9923 % ||T1||/||T2|| : 3.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.881943 | | 1 2 | 3 2 | 161 | | -0.291459 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056656 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.147253 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.088613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3489 % Double Excitation Contribution : 6.6511 % ||T1||/||T2|| : 3.7463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.250247 | | 1 2 | 3 2 | 161 | | 0.918458 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.082380 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084689 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083626 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193234 Printed all double excitations greater than 0.051579 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= 0.419866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162849 4.431338 2 0.419925 11.426734 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.020798295254394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8073 % Double Excitation Contribution : 12.1927 % ||T1||/||T2|| : 2.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.906266 | | 1 2 | 2 2 | 160 | | -0.187589 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.247090 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.092875 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.070419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.187411 Printed all double excitations greater than 0.069836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0584 % Double Excitation Contribution : 7.9416 % ||T1||/||T2|| : 3.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.882251 | | 1 2 | 3 2 | 161 | | -0.291517 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056371 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.146367 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.088242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056362 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163851 4.458605 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163848 4.458518 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.276875527170034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1382 % Double Excitation Contribution : 11.8618 % ||T1||/||T2|| : 2.7259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.908189 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.242344 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.091770 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.069764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.187764 Printed all double excitations greater than 0.068882 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.456558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496179731 4.0713121506 2 0.4047937838 11.0149991755 3 0.4533641545 12.3366661938 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.291105080464888 @@ 2 2 -460.035929269806729 @@ 2 3 -459.987358899108358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2060 % Double Excitation Contribution (+/-): 0.2028 % / 2.5912 % ||T1||/||T2|| : 5.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.947616 | | 1 2 | 2 2 | 160 | | -0.209875 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110348 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.046263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6043 % Double Excitation Contribution (+/-): 0.4918 % / 1.9039 % ||T1||/||T2|| : 6.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.868139 | | 1 2 | 3 2 | 161 | | -0.382699 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.042142 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.045489 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.074990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7627 % Double Excitation Contribution (+/-): 0.4991 % / 1.7381 % ||T1||/||T2|| : 6.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.337082 | | 1 2 | 3 2 | 161 | | 0.901331 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.044717 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.040190 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.037091 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036972 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.044046 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.031099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029915 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= 0.453364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149618 4.071310 2 0.404785 11.014770 3 0.453354 12.336386 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.987369196621273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2060 % Double Excitation Contribution (+/-): 0.2028 % / 2.5912 % ||T1||/||T2|| : 5.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.947619 | | 1 2 | 2 2 | 160 | | -0.209859 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110348 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.046263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6042 % Double Excitation Contribution (+/-): 0.4919 % / 1.9040 % ||T1||/||T2|| : 6.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.868177 | | 1 2 | 3 2 | 161 | | -0.382612 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.042140 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.045492 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.074995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.4991 % / 1.7381 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.336974 | | 1 2 | 3 2 | 161 | | 0.901379 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.044720 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.040189 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.037092 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036966 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.044037 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.031100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 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= 0.404785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149784 4.075833 2 0.404851 11.016549 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.035872311350374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2253 % Double Excitation Contribution (+/-): 0.2017 % / 2.5730 % ||T1||/||T2|| : 5.9195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.947761 | | 1 2 | 2 2 | 160 | | -0.209693 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.109789 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.046132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197206 Printed all double excitations greater than 0.033315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6295 % Double Excitation Contribution (+/-): 0.4856 % / 1.8849 % ||T1||/||T2|| : 6.4176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.868371 | | 1 2 | 3 2 | 161 | | -0.382617 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.041680 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.045011 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030793 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150545 4.096550 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150545 4.096544 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 -460.290177824693501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3058 % Double Excitation Contribution (+/-): 0.1969 % / 2.4973 % ||T1||/||T2|| : 6.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.948337 | | 1 2 | 2 2 | 160 | | -0.209007 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.107454 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.045544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032828 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.464458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1626593983 4.4261873826 2 0.4198654083 11.4251189430 3 0.4609476916 12.5430247360 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.278063655256176 @@ 3 2 -460.020857645212175 @@ 3 3 -459.979775361988686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7405 % Double Excitation Contribution : 12.2595 % ||T1||/||T2|| : 2.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.905873 | | 1 3 | 2 2 | 182 | | -0.187717 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.248039 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.093100 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.070543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187340 Printed all double excitations greater than 0.070027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0069 % Double Excitation Contribution : 7.9931 % ||T1||/||T2|| : 3.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.881945 | | 1 3 | 3 2 | 183 | | -0.291426 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056664 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.088621 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.147274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191840 Printed all double excitations greater than 0.056544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3455 % Double Excitation Contribution : 6.6545 % ||T1||/||T2|| : 3.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.250246 | | 1 3 | 3 2 | 183 | | 0.918439 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.082411 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083661 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062698 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193231 Printed all double excitations greater than 0.051592 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= 0.460948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162673 4.426561 2 0.419866 11.425122 3 0.460952 12.543144 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.979770980195838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7409 % Double Excitation Contribution : 12.2591 % ||T1||/||T2|| : 2.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.905880 | | 1 3 | 2 2 | 182 | | -0.187695 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.248031 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.093099 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.070548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187340 Printed all double excitations greater than 0.070026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0077 % Double Excitation Contribution : 7.9923 % ||T1||/||T2|| : 3.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.881943 | | 1 3 | 3 2 | 183 | | -0.291459 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056656 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.088613 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.147253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3489 % Double Excitation Contribution : 6.6511 % ||T1||/||T2|| : 3.7463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.250247 | | 1 3 | 3 2 | 183 | | 0.918458 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.082380 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083626 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062676 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193234 Printed all double excitations greater than 0.051579 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= 0.419866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162849 4.431338 2 0.419925 11.426734 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.020798295254508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8073 % Double Excitation Contribution : 12.1927 % ||T1||/||T2|| : 2.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.906266 | | 1 3 | 2 2 | 182 | | -0.187589 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.247090 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.092875 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.070419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.187411 Printed all double excitations greater than 0.069836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0584 % Double Excitation Contribution : 7.9416 % ||T1||/||T2|| : 3.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.882251 | | 1 3 | 3 2 | 183 | | -0.291517 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056371 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.088242 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.146367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056362 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163851 4.458605 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163848 4.458518 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.276875527169807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1382 % Double Excitation Contribution : 11.8618 % ||T1||/||T2|| : 2.7259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.908189 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.242344 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.091770 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.069764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.187764 Printed all double excitations greater than 0.068882 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.456558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496179731 4.0713121506 2 0.4047937838 11.0149991755 3 0.4533641545 12.3366661938 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.291105080464774 @@ 3 2 -460.035929269806843 @@ 3 3 -459.987358899108131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2060 % Double Excitation Contribution (+/-): 0.2028 % / 2.5912 % ||T1||/||T2|| : 5.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.947616 | | 1 3 | 2 2 | 182 | | -0.209875 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110348 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.046263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6043 % Double Excitation Contribution (+/-): 0.4918 % / 1.9039 % ||T1||/||T2|| : 6.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.868139 | | 1 3 | 3 2 | 183 | | -0.382699 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.042142 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.045489 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.074990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7627 % Double Excitation Contribution (+/-): 0.4991 % / 1.7381 % ||T1||/||T2|| : 6.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.337082 | | 1 3 | 3 2 | 183 | | 0.901331 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.040190 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.044717 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036972 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.044046 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.031099 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.037091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029915 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= 0.453364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149618 4.071310 2 0.404785 11.014770 3 0.453354 12.336386 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.987369196621330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2060 % Double Excitation Contribution (+/-): 0.2028 % / 2.5912 % ||T1||/||T2|| : 5.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.947619 | | 1 3 | 2 2 | 182 | | -0.209859 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110348 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.046263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6042 % Double Excitation Contribution (+/-): 0.4919 % / 1.9040 % ||T1||/||T2|| : 6.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.868177 | | 1 3 | 3 2 | 183 | | -0.382612 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.042140 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.045492 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.074995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.4991 % / 1.7381 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.336974 | | 1 3 | 3 2 | 183 | | 0.901379 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.040189 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.044720 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036966 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.044037 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.031100 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.037092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 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= 0.404785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149784 4.075833 2 0.404851 11.016549 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.035872311350488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2253 % Double Excitation Contribution (+/-): 0.2017 % / 2.5730 % ||T1||/||T2|| : 5.9195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.947761 | | 1 3 | 2 2 | 182 | | -0.209693 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.109789 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.046132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197206 Printed all double excitations greater than 0.033315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6295 % Double Excitation Contribution (+/-): 0.4856 % / 1.8849 % ||T1||/||T2|| : 6.4176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.868371 | | 1 3 | 3 2 | 183 | | -0.382617 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.041680 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.045011 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030793 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150545 4.096550 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150545 4.096544 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 -460.290177824693330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3058 % Double Excitation Contribution (+/-): 0.1969 % / 2.4973 % ||T1||/||T2|| : 6.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.948337 | | 1 3 | 2 2 | 182 | | -0.209007 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.107454 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.045544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032828 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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= 0.544701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4914067650 13.3718582868 2 0.4933967348 13.4260081193 3 0.5331000036 14.5063890214 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.949316288521572 @@ 4 2 -459.947326318733701 @@ 4 3 -459.907623049917163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4394 % Double Excitation Contribution : 6.5606 % ||T1||/||T2|| : 3.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.662242 | | 3 2 | 1 2 | 79 | | 0.662242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072079 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.061268 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052603 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.072079 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052603 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.061268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.193328 Printed all double excitations greater than 0.051227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7163 % Double Excitation Contribution : 6.2837 % ||T1||/||T2|| : 3.8619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.654520 | | 3 2 | 1 2 | 79 | | 0.654520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072544 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.072544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.193614 Printed all double excitations greater than 0.050134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2822 % Double Excitation Contribution : 79.7178 % ||T1||/||T2|| : 0.5044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.309032 | | 3 2 | 2 2 | 80 | | 0.309033 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.808416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.090072 Printed all double excitations greater than 0.178570 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= 0.533100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491421 13.372236 2 0.493407 13.426299 3 0.533629 14.520777 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= 0.533629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491421 13.372234 2 0.493408 13.426301 3 0.533605 14.520143 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.907117583412685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4523 % Double Excitation Contribution : 6.5477 % ||T1||/||T2|| : 3.7779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.662284 | | 3 2 | 1 2 | 79 | | 0.662284 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072012 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.061221 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052547 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.072012 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052547 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.061221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.193341 Printed all double excitations greater than 0.051177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7243 % Double Excitation Contribution : 6.2757 % ||T1||/||T2|| : 3.8645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.654547 | | 3 2 | 1 2 | 79 | | 0.654546 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072476 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.072476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.193623 Printed all double excitations greater than 0.050103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6579 % Double Excitation Contribution : 78.3421 % ||T1||/||T2|| : 0.5258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.319169 | | 3 2 | 2 2 | 80 | | 0.319169 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.800563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.093076 Printed all double excitations greater than 0.177022 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= 0.493408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491465 13.373444 2 0.493444 13.427282 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.947279517739616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5014 % Double Excitation Contribution : 6.4986 % ||T1||/||T2|| : 3.7931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.662481 | | 3 2 | 1 2 | 79 | | 0.662481 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.071626 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.061077 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052373 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.071626 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052373 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.061077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.193392 Printed all double excitations greater than 0.050985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7575 % Double Excitation Contribution : 6.2425 % ||T1||/||T2|| : 3.8755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.654674 | | 3 2 | 1 2 | 79 | | 0.654674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072063 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.072063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.193657 Printed all double excitations greater than 0.049970 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491465 13.373451 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.949257752361234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5014 % Double Excitation Contribution : 6.4986 % ||T1||/||T2|| : 3.7931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.662481 | | 3 2 | 1 2 | 79 | | 0.662481 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.071626 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.061077 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052373 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.071626 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052373 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.061077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.193392 Printed all double excitations greater than 0.050985 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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= 0.524787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4790672578 13.0360832147 2 0.4863475171 13.2341891477 3 0.4954517660 13.4819283620 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.961655795749778 @@ 4 2 -459.954375536445355 @@ 4 3 -459.945271287565220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2641 % Double Excitation Contribution (+/-): 0.3520 % / 1.3839 % ||T1||/||T2|| : 7.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665816 | | 2 3 | 2 2 | 126 | | 0.202131 | | 3 2 | 1 2 | 79 | | 0.665816 | | 3 2 | 2 2 | 80 | | 0.202131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.037254 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.037254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5018 % Double Excitation Contribution (+/-): 0.2788 % / 82.2194 % ||T1||/||T2|| : 0.4606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.289462 | | 3 2 | 1 2 | 79 | | 0.289462 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.828900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.083670 Printed all double excitations greater than 0.181657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1657 % Double Excitation Contribution (+/-): 0.3813 % / 2.4530 % ||T1||/||T2|| : 5.8551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.666865 | | 3 2 | 1 2 | 79 | | -0.666865 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.085811 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.038531 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.038531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033671 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= 0.495452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479087 13.036611 2 0.487952 13.277843 3 0.495563 13.484958 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= 0.495563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479087 13.036617 2 0.487946 13.277688 3 0.495563 13.484954 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.945160095248752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2710 % Double Excitation Contribution (+/-): 0.3502 % / 1.3788 % ||T1||/||T2|| : 7.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665837 | | 2 3 | 2 2 | 126 | | 0.202146 | | 3 2 | 1 2 | 79 | | 0.665837 | | 3 2 | 2 2 | 80 | | 0.202146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.037137 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.037137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7283 % Double Excitation Contribution (+/-): 0.2801 % / 75.9916 % ||T1||/||T2|| : 0.5578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.340177 | | 3 2 | 1 2 | 79 | | 0.340177 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.795634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.097423 Printed all double excitations greater than 0.174667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7859 % Double Excitation Contribution (+/-): 0.3805 % / 2.8336 % ||T1||/||T2|| : 5.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664741 | | 3 2 | 1 2 | 79 | | -0.664741 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.103332 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.038500 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.038500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035856 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= 0.487946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479072 13.036217 2 0.488348 13.288628 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= 0.488348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479073 13.036238 2 0.488332 13.288192 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.952390974038281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2710 % Double Excitation Contribution (+/-): 0.3502 % / 1.3788 % ||T1||/||T2|| : 7.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665837 | | 2 3 | 2 2 | 126 | | 0.202146 | | 3 2 | 1 2 | 79 | | 0.665837 | | 3 2 | 2 2 | 80 | | 0.202146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.037137 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.037137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7858 % Double Excitation Contribution (+/-): 0.2806 % / 73.9336 % ||T1||/||T2|| : 0.5894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.355216 | | 3 2 | 1 2 | 79 | | 0.355216 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.784394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.101559 Printed all double excitations greater than 0.172295 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479096 13.036856 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.961627378941159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2741 % Double Excitation Contribution (+/-): 0.3493 % / 1.3766 % ||T1||/||T2|| : 7.5459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665846 | | 2 3 | 2 2 | 126 | | 0.202161 | | 3 2 | 1 2 | 79 | | 0.665846 | | 3 2 | 2 2 | 80 | | 0.202161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.037087 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.037087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026275 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0504024112 Total MP2 energy: -460.4105313078 Total CC2 energy: -460.4123603961 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3468192 | 9.43743 | 76118.012 | 96.83 | | ^1A1 | 2 | 0.4963925 | 13.50753 | 108945.568 | 96.72 | | ^1A1 | 3 | 0.5229159 | 14.22926 | 114766.764 | 96.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1896808 | 5.16148 | 41630.117 | 99.49 | | ^3A1 | 2 | 0.4636611 | 12.61686 | 101761.845 | 99.05 | | ^3A1 | 3 | 0.4828130 | 13.13801 | 105965.204 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1775800 | 4.83220 | 38974.300 | 95.07 | | ^1B1 | 2 | 0.4241196 | 11.54088 | 93083.484 | 95.37 | | ^1B1 | 3 | 0.4630668 | 12.60069 | 101631.411 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1593262 | 4.33549 | 34968.065 | 98.78 | | ^3B1 | 2 | 0.4088932 | 11.12655 | 89741.690 | 98.67 | | ^3B1 | 3 | 0.4545621 | 12.36926 | 99764.839 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1775800 | 4.83220 | 38974.300 | 95.07 | | ^1B2 | 2 | 0.4241196 | 11.54088 | 93083.484 | 95.37 | | ^1B2 | 3 | 0.4630668 | 12.60069 | 101631.411 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1593262 | 4.33549 | 34968.065 | 98.78 | | ^3B2 | 2 | 0.4088932 | 11.12655 | 89741.690 | 98.67 | | ^3B2 | 3 | 0.4545621 | 12.36926 | 99764.839 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4963924 | 13.50753 | 108945.548 | 96.22 | | ^1A2 | 2 | 0.4985713 | 13.56681 | 109423.743 | 96.35 | | ^1A2 | 3 | 0.5487440 | 14.93208 | 120435.390 | 96.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4828122 | 13.13799 | 105965.028 | 98.89 | | ^3A2 | 2 | 0.5000826 | 13.60794 | 109755.442 | 98.74 | | ^3A2 | 3 | 0.5279212 | 14.36547 | 115865.310 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0655412098 2 ^1A1 -459.9159678579 3 ^1A1 -459.8894445405 1 ^3A1 -460.2226796231 2 ^3A1 -459.9486993085 3 ^3A1 -459.9295473988 1 ^1B1 -460.2347804175 2 ^1B1 -459.9882408342 3 ^1B1 -459.9492936105 1 ^3B1 -460.2530341681 2 ^3B1 -460.0034671644 3 ^3B1 -459.9577983387 1 ^1B2 -460.2347804175 2 ^1B2 -459.9882408342 3 ^1B2 -459.9492936105 1 ^3B2 -460.2530341681 2 ^3B2 -460.0034671644 3 ^3B2 -459.9577983387 1 ^1A2 -459.9159679519 2 ^1A2 -459.9137891326 3 ^1A2 -459.8636163759 1 ^3A2 -459.9295481971 2 ^3A2 -459.9122778021 3 ^3A2 -459.8844391955 Total SCF energy: -460.0504024112 Total RSTAR energy: -460.4123603961 Total CCSD energy: -460.4275953977 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3447775 | 9.38187 | 75669.912 | 94.49 | | ^1A1 | 2 | 0.4940198 | 13.44296 | 108424.818 | 95.65 | | ^1A1 | 3 | 0.5203817 | 14.16031 | 114210.586 | 93.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1890695 | 5.14484 | 41495.958 | 99.33 | | ^3A1 | 2 | 0.4619983 | 12.57161 | 101396.902 | 98.88 | | ^3A1 | 3 | 0.4809479 | 13.08726 | 105555.861 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1707186 | 4.64549 | 37468.398 | 90.88 | | ^1B1 | 2 | 0.4238770 | 11.53428 | 93030.256 | 94.19 | | ^1B1 | 3 | 0.4644584 | 12.63855 | 101936.824 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1552121 | 4.22354 | 34065.119 | 97.93 | | ^3B1 | 2 | 0.4078895 | 11.09924 | 89521.401 | 98.41 | | ^3B1 | 3 | 0.4565581 | 12.42358 | 100202.925 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1707186 | 4.64549 | 37468.398 | 90.88 | | ^1B2 | 2 | 0.4238770 | 11.53428 | 93030.256 | 94.19 | | ^1B2 | 3 | 0.4644584 | 12.63855 | 101936.824 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1552121 | 4.22354 | 34065.119 | 97.93 | | ^3B2 | 2 | 0.4078895 | 11.09924 | 89521.401 | 98.41 | | ^3B2 | 3 | 0.4565581 | 12.42358 | 100202.925 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4940200 | 13.44297 | 108424.848 | 95.10 | | ^1A2 | 2 | 0.4959700 | 13.49603 | 108852.829 | 95.26 | | ^1A2 | 3 | 0.5447012 | 14.82207 | 119548.100 | 95.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4809489 | 13.08729 | 105556.087 | 98.71 | | ^3A2 | 2 | 0.4972824 | 13.53174 | 109140.877 | 98.53 | | ^3A2 | 3 | 0.5247870 | 14.28018 | 115177.440 | 98.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0828179071 2 ^1A1 -459.9335755740 3 ^1A1 -459.9072136749 1 ^3A1 -460.2385258985 2 ^3A1 -459.9655971145 3 ^3A1 -459.9466475011 1 ^1B1 -460.2568768152 2 ^1B1 -460.0037183565 3 ^1B1 -459.9631370468 1 ^3B1 -460.2723832951 2 ^3B1 -460.0197058788 3 ^3B1 -459.9710372731 1 ^1B2 -460.2568768152 2 ^1B2 -460.0037183565 3 ^1B2 -459.9631370468 1 ^3B2 -460.2723832951 2 ^3B2 -460.0197058788 3 ^3B2 -459.9710372731 1 ^1A2 -459.9335754375 2 ^1A2 -459.9316254115 3 ^1A2 -459.8828941680 1 ^3A2 -459.9466464727 2 ^3A2 -459.9303129671 3 ^3A2 -459.9028083607 Total SCF energy: -460.0504024112 Total RSTAR energy: -460.4275953977 Total CC3 energy: -460.4407230536 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3401059 | 9.25475 | 74644.616 | 93.18 | | ^1A1 | 2 | 0.4914681 | 13.37353 | 107864.775 | 94.24 | | ^1A1 | 3 | 0.5144384 | 13.99858 | 112906.169 | 83.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1909780 | 5.19678 | 41914.830 | 99.23 | | ^3A1 | 2 | 0.4607992 | 12.53898 | 101133.729 | 98.51 | | ^3A1 | 3 | 0.4790942 | 13.03682 | 105149.016 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1638475 | 4.45852 | 35960.375 | 88.14 | | ^1B1 | 2 | 0.4199248 | 11.42673 | 92162.831 | 92.06 | | ^1B1 | 3 | 0.4609521 | 12.54314 | 101167.285 | 93.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1505452 | 4.09654 | 33040.858 | 97.31 | | ^3B1 | 2 | 0.4048507 | 11.01655 | 88854.467 | 97.63 | | ^3B1 | 3 | 0.4533539 | 12.33639 | 99499.670 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1638475 | 4.45852 | 35960.375 | 88.14 | | ^1B2 | 2 | 0.4199248 | 11.42673 | 92162.831 | 92.06 | | ^1B2 | 3 | 0.4609521 | 12.54314 | 101167.285 | 93.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1505452 | 4.09654 | 33040.858 | 97.31 | | ^3B2 | 2 | 0.4048507 | 11.01655 | 88854.467 | 97.63 | | ^3B2 | 3 | 0.4533539 | 12.33639 | 99499.670 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4914653 | 13.37345 | 107864.165 | 93.50 | | ^1A2 | 2 | 0.4934435 | 13.42728 | 108298.337 | 93.76 | | ^1A2 | 3 | 0.5336055 | 14.52014 | 117112.863 | 21.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4790957 | 13.03686 | 105149.346 | 98.27 | | ^3A2 | 2 | 0.4883321 | 13.28819 | 107176.502 | 25.79 | | ^3A2 | 3 | 0.4955630 | 13.48495 | 108763.497 | 96.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.1006171563 2 ^1A1 -459.9492549742 3 ^1A1 -459.9262846921 1 ^3A1 -460.2497450332 2 ^3A1 -459.9799238733 3 ^3A1 -459.9616288822 1 ^1B1 -460.2768755272 2 ^1B1 -460.0207982953 3 ^1B1 -459.9797709802 1 ^3B1 -460.2901778247 2 ^3B1 -460.0358723114 3 ^3B1 -459.9873691966 1 ^1B2 -460.2768755272 2 ^1B2 -460.0207982953 3 ^1B2 -459.9797709802 1 ^3B2 -460.2901778247 2 ^3B2 -460.0358723114 3 ^3B2 -459.9873691966 1 ^1A2 -459.9492577524 2 ^1A2 -459.9472795177 3 ^1A2 -459.9071175834 1 ^3A2 -459.9616273789 2 ^3A2 -459.9523909740 3 ^3A2 -459.9451600952 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 92536.397 23201.723 Date and time (Linux) : Thu Jan 23 02:01:34 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 hours 42 minutes 22 seconds Total wall time used in DALTON: 6 hours 26 minutes 43 seconds Date and time (Linux) : Thu Jan 23 02:01:34 2020 Host name : nazare095.cluster