************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:44:22 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 0.08123853 Isotope 1 1 : 0.00000000 0.00000000 -2.81876147 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.8187614682 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.306979 0.000000 1.000000 0.000000 IC 2.306979 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 219065.24 MHz ( 7.307230 cm-1) @ Nuclear repulsion energy : 5.862068965517 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 -1.43770643 -3.65428500 -12.18938271 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120173 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.87 seconds Total CPU time used in HERMIT: 3.40 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 -104.884279 -10.684840 -8.072463 -2.436535 -0.681612 -0.307602 -0.222224 -0.165948 -0.020646 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:44:23 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.89 seconds WALL time used in FORMSUP is 0.30 seconds @ 1 -460.012275622 1.42D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004161 @ MULPOP H 0.10; Cl -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.075824941 2.64D-01 -6.35D-02 5 2 2 0 Virial theorem: -V/T = 1.999618 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.080404878 7.97D-02 -4.58D-03 5 2 2 0 Virial theorem: -V/T = 2.000926 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.080954536 2.26D-02 -5.50D-04 5 2 2 0 Virial theorem: -V/T = 2.000540 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.081054820 6.53D-03 -1.00D-04 5 2 2 0 Virial theorem: -V/T = 2.000581 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.081063984 1.56D-03 -9.16D-06 5 2 2 0 Virial theorem: -V/T = 2.000587 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.081064350 3.08D-04 -3.66D-07 5 2 2 0 Virial theorem: -V/T = 2.000589 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.081064365 7.80D-05 -1.53D-08 5 2 2 0 Virial theorem: -V/T = 2.000589 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.081064366 1.10D-05 -8.85D-10 5 2 2 0 Virial theorem: -V/T = 2.000589 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.081064366 1.08D-06 -1.31D-11 5 2 2 0 Virial theorem: -V/T = 2.000589 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 11 -460.081064366 3.13D-07 1.14D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.081064366396 3.13D-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 -104.85766622 -10.57874012 -8.04541556 -1.08058574 -0.57031569 0.05630732 0.23921808 0.25339188 0.36926761 0.52178017 0.65690387 0.93832893 0.99222136 1.11132818 1.44843818 1.47790042 1.49539409 1.50728959 2.08722566 2.20546061 2.24185184 2.44455206 2.53515276 3.10357293 3.38694439 2 B1 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714 1.14028917 1.43055500 1.56291388 1.69204631 1.96169851 2.31161203 2.76313176 3.92145455 4.02246457 4.17793136 4.29932243 4.49130820 4.65664988 6.01702854 6.21699923 7.10543890 8.60454348 3 B2 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714 1.14028917 1.43055500 1.56291388 1.69204631 1.96169851 2.31161203 2.76313176 3.92145455 4.02246457 4.17793136 4.29932243 4.49130820 4.65664988 6.01702854 6.21699923 7.10543890 8.60454348 4 A2 0.52178017 1.47790042 1.50728959 2.20546061 3.94456523 3.94925584 4.01821266 4.31898524 6.30230502 8.15090404 8.71454652 E(LUMO) : 0.05630732 au (symmetry 1) - E(HOMO) : -0.47072939 au (symmetry 2) ------------------------------------------ gap : 0.52703671 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.747 0.510 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.081064366396 @ Nuclear repulsion: 5.862068965517 @ Electronic energy: -465.943133331913 @ Final gradient norm: 0.000000312884 Date and time (Linux) : Wed Jan 22 18:44:23 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0001 0.0006 -0.2294 -0.6213 -0.5823 0.1496 2 H :s -0.0000 0.0001 0.0000 0.0074 0.0205 -0.0285 -0.2288 3 H :s -0.0000 -0.0002 -0.0006 0.0631 0.0577 0.3841 2.0518 4 H :s 0.0000 -0.0002 -0.0001 0.0568 0.0962 -1.4503 -1.4513 5 H :pz 0.0000 0.0002 0.0002 0.0004 -0.0039 -0.0335 -0.0644 6 H :pz -0.0001 -0.0006 -0.0007 -0.0164 -0.0075 0.1419 0.2461 7 H :pz -0.0000 -0.0002 -0.0001 -0.0094 -0.0238 -0.0717 -0.1807 11 H :dxx 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286 12 H :dyy 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286 13 H :dzz -0.0000 -0.0001 -0.0001 -0.0036 -0.0030 -0.0327 -0.1309 14 H :fxxz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245 15 H :fyyz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245 16 H :fzzz 0.0000 0.0000 0.0001 0.0007 -0.0007 -0.0133 -0.0264 17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0051 18 Cl :s -0.0024 1.0034 -0.0015 0.0019 0.0080 0.0096 -0.0898 19 Cl :s -0.0064 0.0100 0.0081 -0.9560 0.2292 0.2527 -0.2166 20 Cl :s -0.0012 -0.0094 0.0008 -0.0200 -0.0255 -0.0888 1.6155 21 Cl :s 0.0035 0.0169 -0.0009 0.0371 0.0129 -0.4303 -1.1896 22 Cl :s 0.0015 -0.0008 -0.0021 0.0194 0.1485 1.7213 -3.1153 23 Cl :pz 0.0025 0.0052 -0.9881 -0.0031 -0.0145 0.1156 -0.1126 24 Cl :pz 0.0082 0.0281 0.0379 0.0325 0.7102 -0.0875 -0.1581 25 Cl :pz -0.0047 -0.0177 -0.0242 -0.0076 0.0002 -0.5485 0.5695 26 Cl :pz -0.0049 -0.0177 -0.0251 0.0160 0.0316 0.9078 -0.9912 27 Cl :pz -0.0018 -0.0064 -0.0080 -0.0074 -0.0398 -0.8794 0.4355 28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247 29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247 30 Cl :dzz 0.0006 -0.0001 0.0010 -0.0038 -0.0198 -0.0221 0.1001 31 Cl :dxx 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325 32 Cl :dyy 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325 33 Cl :dzz -0.0000 -0.0046 -0.0057 0.0002 0.0099 0.0079 0.1587 34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811 35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811 36 Cl :dzz 0.0001 -0.0009 -0.0000 -0.0062 -0.0350 -0.1336 0.7363 40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349 41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349 42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0008 -0.0001 -0.1275 0.1254 44 Cl :g500 0.0000 -0.0014 -0.0003 0.0001 0.0029 0.0039 0.0197 45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276 47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276 48 Cl :g500 0.0000 0.0001 0.0005 -0.0011 -0.0039 -0.0054 0.0234 Orbital 8 9 10 11 12 13 14 1 H :s -0.0428 -0.2181 -0.0000 -0.2938 -0.3590 -0.9772 -2.2201 2 H :s -0.0949 -0.0184 -0.0000 -0.1879 0.0371 0.0890 -1.4010 3 H :s 0.9200 0.1340 0.0000 1.9538 -1.1320 -2.1447 7.0233 4 H :s -0.9762 2.7682 0.0000 -0.5372 0.3303 -2.0362 0.1273 5 H :pz 0.0157 0.1706 0.0000 -0.4979 -0.0849 -0.5833 0.2608 6 H :pz -0.0428 -0.5735 -0.0000 1.8317 0.3316 2.1423 -0.9660 7 H :pz 0.1818 0.6858 0.0000 -1.0014 -1.0031 -3.5742 1.4849 8 H :dxx -0.0020 0.0043 0.0009 -0.0057 -0.0061 -0.0147 -0.0218 9 H :dyy -0.0020 0.0043 -0.0009 -0.0057 -0.0061 -0.0147 -0.0218 10 H :dzz -0.0041 0.0001 0.0000 -0.0085 0.0024 0.0073 -0.0342 11 H :dxx -0.0472 0.0012 -0.0062 -0.1019 -0.0049 -0.0032 -0.5369 12 H :dyy -0.0472 0.0012 0.0062 -0.1019 -0.0049 -0.0032 -0.5369 13 H :dzz -0.0446 0.0379 -0.0000 -0.0798 -0.0703 -0.2398 -0.4534 14 H :fxxz 0.0068 0.0678 0.0008 -0.1795 -0.0336 -0.2164 0.0962 15 H :fyyz 0.0068 0.0678 -0.0008 -0.1795 -0.0336 -0.2164 0.0962 16 H :fzzz 0.0031 0.0573 0.0000 -0.1894 -0.0336 -0.2227 0.0918 17 Cl :s 0.0116 -0.0068 0.0000 -0.0035 -0.0296 0.0112 -0.0039 18 Cl :s 0.1939 -0.1180 0.0000 -0.0660 -0.5656 0.2178 -0.0733 19 Cl :s 0.2478 -0.1173 0.0000 -0.1805 -2.1253 0.8854 -0.2186 20 Cl :s -3.9613 2.6443 -0.0000 1.4700 11.1133 -5.2236 1.5915 21 Cl :s 1.8005 0.2640 0.0000 -1.0801 -12.3909 4.4690 -2.2617 22 Cl :s 10.4460 -11.0284 0.0000 -2.7105 -14.0329 12.5173 -2.5599 23 Cl :pz -0.4165 -0.8662 -0.0000 -0.4940 0.3491 0.1025 -0.9221 24 Cl :pz -1.6734 -3.4767 -0.0000 -1.7351 0.8742 -0.0869 -2.9415 25 Cl :pz 2.1030 3.9431 -0.0000 2.3356 -2.5811 -1.5114 5.2486 26 Cl :pz -3.8001 -6.5339 0.0000 -4.1209 5.1880 2.7222 -9.1281 27 Cl :pz 1.2508 3.9489 0.0000 1.3878 -0.8102 -2.2644 2.2311 28 Cl :dxx -0.1161 0.0621 -0.0682 0.0857 0.2918 -0.1396 0.0706 29 Cl :dyy -0.1161 0.0621 0.0682 0.0857 0.2918 -0.1396 0.0706 30 Cl :dzz -0.1001 0.0919 0.0000 -0.0483 0.2697 -0.0337 -0.0202 31 Cl :dxx -0.5204 0.3781 -0.0530 0.1972 1.4881 -0.6969 0.1477 32 Cl :dyy -0.5204 0.3781 0.0530 0.1972 1.4881 -0.6969 0.1477 33 Cl :dzz -0.5551 0.3158 -0.0000 0.1698 1.5294 -0.8887 0.3398 34 Cl :dxx -1.7862 1.6107 -0.4864 0.8174 3.4483 -2.3788 0.4079 35 Cl :dyy -1.7862 1.6107 0.4864 0.8174 3.4483 -2.3788 0.4079 36 Cl :dzz -1.8785 1.2584 -0.0000 0.0118 4.1038 -0.5502 0.0562 37 Cl :fxxz 0.0169 0.0230 -0.0002 0.0115 -0.0316 -0.0323 0.0452 38 Cl :fyyz 0.0169 0.0230 0.0002 0.0115 -0.0316 -0.0323 0.0452 39 Cl :fzzz 0.0096 0.0081 -0.0000 0.0111 -0.0196 -0.0030 0.0283 40 Cl :fxxz 0.4958 0.8438 0.0046 0.5213 -0.7173 -0.4541 1.2453 41 Cl :fyyz 0.4958 0.8438 -0.0046 0.5213 -0.7173 -0.4541 1.2453 42 Cl :fzzz 0.5155 0.9068 0.0000 0.5508 -0.7945 -0.6600 1.4204 43 Cl :g500 -0.0317 0.0154 0.0084 0.0107 0.0838 -0.0331 0.0242 44 Cl :g500 -0.0634 0.0308 -0.0000 0.0214 0.1676 -0.0662 0.0484 45 Cl :g500 -0.0584 0.0473 0.0071 0.0306 0.1481 -0.0669 0.0063 46 Cl :g500 -0.0317 0.0154 -0.0084 0.0107 0.0838 -0.0331 0.0242 47 Cl :g500 -0.0584 0.0473 -0.0071 0.0306 0.1481 -0.0669 0.0063 48 Cl :g500 -0.0257 0.0293 0.0000 0.0118 0.0721 -0.0119 -0.0118 Orbital 15 1 H :s 0.2200 2 H :s 0.6245 3 H :s -2.9957 4 H :s 0.6228 5 H :pz -0.7569 6 H :pz 3.0513 7 H :pz -2.1065 11 H :dxx 0.1581 12 H :dyy 0.1581 13 H :dzz 0.1061 14 H :fxxz -0.2598 15 H :fyyz -0.2598 16 H :fzzz -0.3113 18 Cl :s -0.1500 19 Cl :s -0.5710 20 Cl :s 3.5349 21 Cl :s -2.9134 22 Cl :s -5.5803 23 Cl :pz -2.5632 24 Cl :pz -8.4223 25 Cl :pz 12.6914 26 Cl :pz -22.4603 27 Cl :pz 3.9859 28 Cl :dxx -0.1049 29 Cl :dyy -0.1049 30 Cl :dzz 0.4846 31 Cl :dxx 0.8003 32 Cl :dyy 0.8003 33 Cl :dzz -0.2513 34 Cl :dxx 1.4897 35 Cl :dyy 1.4897 36 Cl :dzz 1.3112 37 Cl :fxxz 0.0755 38 Cl :fyyz 0.0755 39 Cl :fzzz 0.0542 40 Cl :fxxz 2.8397 41 Cl :fyyz 2.8397 42 Cl :fzzz 2.9709 43 Cl :g500 -0.0349 44 Cl :g500 -0.0697 45 Cl :g500 0.1258 46 Cl :g500 -0.0349 47 Cl :g500 0.1258 48 Cl :g500 0.1565 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039 2 H :px -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908 3 H :px -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150 4 H :dxz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151 5 H :dxz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331 6 H :fxxx 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306 7 H :fxyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306 8 H :fxzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378 9 Cl :px -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428 10 Cl :px -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329 11 Cl :px 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190 12 Cl :px 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392 13 Cl :px 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675 14 Cl :dxz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370 15 Cl :dxz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006 16 Cl :dxz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417 17 Cl :fxxx -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060 18 Cl :fxyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060 19 Cl :fxzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138 20 Cl :fxxx -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447 21 Cl :fxyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447 22 Cl :fxzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438 23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469 24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469 25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404 Orbital 8 9 10 11 12 1 H :px -0.0000 0.7015 -2.1354 -0.1442 0.1704 2 H :px 0.0000 -2.7016 8.1325 0.5420 -0.6353 3 H :px -0.0000 1.2505 -1.5709 -0.1932 1.1018 4 H :dxz -0.0000 0.0079 0.0160 0.0087 -0.1451 5 H :dxz 0.0000 -0.0216 -0.1254 -0.0504 1.4447 6 H :fxxx -0.0009 0.2606 -0.8118 -0.0555 0.0653 7 H :fxyy 0.0028 0.2606 -0.8118 -0.0555 0.0653 8 H :fxzz -0.0000 0.2879 -0.7982 -0.0503 0.0593 9 Cl :px 0.0000 -0.0144 -0.3026 1.0025 -0.3059 10 Cl :px 0.0000 0.0064 -1.0521 4.6559 -0.9704 11 Cl :px -0.0000 -0.1521 1.6261 -11.4002 0.5162 12 Cl :px -0.0000 0.6394 -2.9275 30.8075 0.6673 13 Cl :px -0.0000 -0.3315 0.6801 -2.7033 0.0944 14 Cl :dxz -0.0000 -0.5571 0.1364 0.0224 0.1676 15 Cl :dxz 0.0000 0.9262 -0.1691 -0.0522 -0.2247 16 Cl :dxz -0.0000 1.0004 -0.1349 -0.0870 0.8972 17 Cl :fxxx 0.0216 -0.0162 0.0027 -0.1837 -0.0261 18 Cl :fxyy -0.0649 -0.0162 0.0027 -0.1837 -0.0261 19 Cl :fxzz 0.0000 0.0415 0.0433 -0.1810 0.0557 20 Cl :fxxx -0.2167 0.0544 0.4888 -4.2050 0.0231 21 Cl :fxyy 0.6501 0.0544 0.4888 -4.2050 0.0231 22 Cl :fxzz -0.0000 -0.6597 0.0675 -4.1602 -0.7279 23 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389 24 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389 25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039 2 H :py -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908 3 H :py -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150 4 H :dyz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151 5 H :dyz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331 6 H :fxxy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306 7 H :fyyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306 8 H :fyzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378 9 Cl :py -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428 10 Cl :py -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329 11 Cl :py 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190 12 Cl :py 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392 13 Cl :py 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675 14 Cl :dyz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370 15 Cl :dyz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006 16 Cl :dyz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417 17 Cl :fxxy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060 18 Cl :fyyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060 19 Cl :fyzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138 20 Cl :fxxy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447 21 Cl :fyyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447 22 Cl :fyzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438 23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469 24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469 25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404 Orbital 8 9 10 11 12 1 H :py -0.0000 0.7015 -2.1354 -0.1442 0.1704 2 H :py -0.0000 -2.7016 8.1325 0.5420 -0.6353 3 H :py -0.0000 1.2505 -1.5709 -0.1932 1.1018 4 H :dyz 0.0000 0.0079 0.0160 0.0087 -0.1451 5 H :dyz 0.0000 -0.0216 -0.1254 -0.0504 1.4447 6 H :fxxy 0.0028 0.2606 -0.8118 -0.0555 0.0653 7 H :fyyy -0.0009 0.2606 -0.8118 -0.0555 0.0653 8 H :fyzz 0.0000 0.2879 -0.7982 -0.0503 0.0593 9 Cl :py 0.0000 -0.0144 -0.3026 1.0025 -0.3059 10 Cl :py 0.0000 0.0064 -1.0521 4.6559 -0.9704 11 Cl :py -0.0000 -0.1521 1.6261 -11.4002 0.5162 12 Cl :py -0.0000 0.6394 -2.9275 30.8075 0.6673 13 Cl :py -0.0000 -0.3315 0.6801 -2.7033 0.0944 14 Cl :dyz -0.0000 -0.5571 0.1364 0.0224 0.1676 15 Cl :dyz 0.0000 0.9262 -0.1691 -0.0522 -0.2247 16 Cl :dyz -0.0000 1.0004 -0.1349 -0.0870 0.8972 17 Cl :fxxy -0.0649 -0.0162 0.0027 -0.1837 -0.0261 18 Cl :fyyy 0.0216 -0.0162 0.0027 -0.1837 -0.0261 19 Cl :fyzz 0.0000 0.0415 0.0433 -0.1810 0.0557 20 Cl :fxxy 0.6501 0.0544 0.4888 -4.2050 0.0231 21 Cl :fyyy -0.2167 0.0544 0.4888 -4.2050 0.0231 22 Cl :fyzz 0.0000 -0.6597 0.0675 -4.1602 -0.7279 23 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389 24 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389 25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0019 -0.0115 0.0364 -0.1374 -0.0000 0.0200 -0.0024 2 H :dxy 0.0125 0.0706 -0.2487 1.0785 0.0000 -0.2103 0.0826 3 H :fxyz -0.0015 -0.0075 0.0027 -0.0087 0.0000 0.1506 -0.0208 4 Cl :dxy 0.1365 -0.9101 -0.1639 0.0563 0.0000 -0.1348 -0.3577 5 Cl :dxy 0.1061 1.5859 0.3020 -0.1107 -0.0000 -0.7498 -2.3564 6 Cl :dxy 0.9728 0.9908 0.2361 -0.2415 0.0000 -0.1545 -0.5999 7 Cl :fxyz 0.0005 0.0192 -0.0941 -0.0238 0.0000 -0.1837 0.1012 8 Cl :fxyz -0.0093 -0.1553 0.9563 0.4998 -0.0000 0.0626 -0.0335 9 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 -0.2887 0.0300 0.4426 10 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 0.2887 0.0300 0.4426 11 Cl :g500 -0.0142 -0.2958 -0.0603 0.0687 0.0000 0.7245 0.2061 Orbital 8 9 10 1 H :dxy 0.0031 0.0637 -1.2370 2 H :dxy -0.1604 0.0973 0.6662 3 H :fxyz 0.0261 1.0130 0.0902 4 Cl :dxy 0.0160 0.1065 -0.0840 5 Cl :dxy 0.0664 -0.2041 0.2916 6 Cl :dxy 0.0504 -0.0304 -0.0901 7 Cl :fxyz 1.2555 -0.0638 -0.0540 8 Cl :fxyz -0.7331 0.2038 0.1347 9 Cl :g500 -0.0325 0.0468 -0.0172 10 Cl :g500 -0.0325 0.0468 -0.0172 11 Cl :g500 0.0977 -0.1970 -0.0811 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 18:44:23 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8577 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5787 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0454 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0441 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0441 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.3085125021117960 Iter. 1: Coupled cluster CC2 energy : -460.3084795117331396 Iter. 2: Coupled cluster CC2 energy : -460.3093456742000171 Iter. 3: Coupled cluster CC2 energy : -460.3094598014233725 Iter. 4: Coupled cluster CC2 energy : -460.3094532529735829 Iter. 5: Coupled cluster CC2 energy : -460.3094522175038037 Iter. 6: Coupled cluster CC2 energy : -460.3094525406904722 Iter. 7: Coupled cluster CC2 energy : -460.3094524691007905 Iter. 8: Coupled cluster CC2 energy : -460.3094524522766733 Iter. 9: Coupled cluster CC2 energy : -460.3094524552755047 CC2 energy converged to within 0.10D-07 is -460.309452455276 Final 2-norm of the CC vector function: 3.23159222D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0810643664 Total MP2 energy: -460.3085125021 Total CC2 energy: -460.3094524553 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3881847332 10.5630439204 2 0.5028841564 13.6841739935 3 0.5381531669 14.6438925874 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.921267722042330 @@ 1 2 -459.806568298853165 @@ 1 3 -459.771299288408045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9313 % Double Excitation Contribution : 3.0687 % ||T1||/||T2|| : 5.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.934235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.051187 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.039900 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.039087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196907 Printed all double excitations greater than 0.035035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0765 % Double Excitation Contribution : 2.9235 % ||T1||/||T2|| : 5.7625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.677966 | | 3 3 | 1 1 | 110 | | -0.677966 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.037307 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.037307 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047038 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3777 % Double Excitation Contribution : 3.6223 % ||T1||/||T2|| : 5.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.198526 | | 1 1 | 2 2 | 45 | | -0.638910 | | 1 1 | 3 2 | 46 | | 0.346406 | | 2 2 | 1 1 | 87 | | 0.381635 | | 2 2 | 2 1 | 88 | | -0.216498 | | 3 3 | 1 1 | 110 | | 0.381635 | | 3 3 | 2 1 | 111 | | -0.216498 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044311 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.044311 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.042771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038065 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559947489 6.9659714694 2 0.4689677605 12.7612619140 3 0.4888522633 13.3023467588 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.053457706325730 @@ 1 2 -459.840484694742486 @@ 1 3 -459.820600191967003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4555 % Double Excitation Contribution (+/-): 0.1489 % / 0.3955 % ||T1||/||T2|| : 13.5152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.909867 | | 1 1 | 2 2 | 45 | | -0.323280 | | 1 1 | 4 2 | 47 | | 0.221214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.017022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1901 % Double Excitation Contribution (+/-): 0.3120 % / 0.4979 % ||T1||/||T2|| : 11.0666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658383 | | 2 2 | 2 1 | 88 | | -0.209646 | | 3 3 | 1 1 | 110 | | 0.658383 | | 3 3 | 2 1 | 111 | | -0.209646 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.019123 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.019123 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.017999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0372 % Double Excitation Contribution (+/-): 0.2665 % / 0.6963 % ||T1||/||T2|| : 10.1423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.667997 | | 2 2 | 2 1 | 88 | | 0.205323 | | 3 3 | 1 1 | 110 | | 0.667997 | | 3 3 | 2 1 | 111 | | -0.205323 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.034913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019624 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2218268048 6.0362144125 2 0.4263019150 11.6002651983 3 0.4686687293 12.7531248596 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.087625650513189 @@ 2 2 -459.883150540281406 @@ 2 3 -459.840783725996062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8379 % Double Excitation Contribution : 4.1621 % ||T1||/||T2|| : 4.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.938048 | | 1 2 | 2 1 | 48 | | -0.214495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.094998 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.046397 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.046318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195794 Printed all double excitations greater than 0.040803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9353 % Double Excitation Contribution : 4.0647 % ||T1||/||T2|| : 4.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.907240 | | 1 2 | 3 1 | 49 | | -0.276516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.049943 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.074522 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.072814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3228 % Double Excitation Contribution : 3.6772 % ||T1||/||T2|| : 5.1181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.256361 | | 1 2 | 3 1 | 49 | | 0.937015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.039109 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.071586 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.054503 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.039146 | | 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.038983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038352 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2010137634 5.4698627474 2 0.4091049961 11.1323132318 3 0.4595661489 12.5054310475 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.108438691874710 @@ 2 2 -459.900347459148122 @@ 2 3 -459.849886306380029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.2221 % / 0.8395 % ||T1||/||T2|| : 9.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.940171 | | 1 2 | 2 1 | 48 | | -0.249432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.039475 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.021334 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8431 % Double Excitation Contribution (+/-): 0.3409 % / 0.8160 % ||T1||/||T2|| : 9.2432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.207327 | | 1 2 | 2 1 | 48 | | 0.885557 | | 1 2 | 3 1 | 49 | | -0.347044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023677 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.032099 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.034238 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7830 % Double Excitation Contribution (+/-): 0.3605 % / 0.8565 % ||T1||/||T2|| : 9.0095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.315170 | | 1 2 | 3 1 | 49 | | 0.923941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.022079 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.030228 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026618 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.025333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2218268048 6.0362144125 2 0.4263019150 11.6002651983 3 0.4686687293 12.7531248596 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.087625650513189 @@ 3 2 -459.883150540281406 @@ 3 3 -459.840783725996062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8379 % Double Excitation Contribution : 4.1621 % ||T1||/||T2|| : 4.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.938048 | | 1 3 | 2 1 | 59 | | -0.214495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.046318 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.094998 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.046397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195794 Printed all double excitations greater than 0.040803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9353 % Double Excitation Contribution : 4.0647 % ||T1||/||T2|| : 4.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.907240 | | 1 3 | 3 1 | 60 | | -0.276516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.049943 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.074522 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.072814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3228 % Double Excitation Contribution : 3.6772 % ||T1||/||T2|| : 5.1181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.256361 | | 1 3 | 3 1 | 60 | | 0.937015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.039146 | | 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.038983 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.039109 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.054503 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.071586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038352 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2010137634 5.4698627474 2 0.4091049961 11.1323132318 3 0.4595661489 12.5054310475 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.108438691874710 @@ 3 2 -459.900347459148122 @@ 3 3 -459.849886306380029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.2221 % / 0.8395 % ||T1||/||T2|| : 9.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.940171 | | 1 3 | 2 1 | 59 | | -0.249432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025043 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.039475 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.021334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8431 % Double Excitation Contribution (+/-): 0.3409 % / 0.8160 % ||T1||/||T2|| : 9.2432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.207327 | | 1 3 | 2 1 | 59 | | 0.885557 | | 1 3 | 3 1 | 60 | | -0.347044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023677 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.032099 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.034238 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7830 % Double Excitation Contribution (+/-): 0.3605 % / 0.8565 % ||T1||/||T2|| : 9.0095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.315170 | | 1 3 | 3 1 | 60 | | 0.923941 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.022079 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.025333 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026618 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.030228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5028840581 13.6841713188 2 0.5052960771 13.7498056948 3 0.5496387961 14.9564324579 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.806568397148681 @@ 4 2 -459.804156378138487 @@ 4 3 -459.759813659157032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5833 % Double Excitation Contribution : 3.4167 % ||T1||/||T2|| : 5.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676248 | | 3 2 | 1 1 | 23 | | 0.676235 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043648 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.037207 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050192 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043648 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.037210 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7276 % Double Excitation Contribution : 3.2724 % ||T1||/||T2|| : 5.4368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.668971 | | 3 2 | 1 1 | 23 | | 0.668976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041016 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.037248 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041016 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041016 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.037248 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9175 % Double Excitation Contribution : 3.0825 % ||T1||/||T2|| : 5.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.663607 | | 3 2 | 2 1 | 24 | | -0.663634 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008726 | | 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | -0.007722 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008726 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010154 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.007454 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008344 | | 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | 0.007722 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010153 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.007454 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008344 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.009647 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.010184 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.027884 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.011931 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.011713 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.009103 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027884 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.011713 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.014177 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014176 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027883 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.011713 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014176 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.009647 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.009103 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.010183 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.027882 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.011931 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.011713 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.014176 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.015941 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.009039 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.015940 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.015941 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.009039 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.009038 | | 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | 0.007343 | | 4 1 2 2 | 5 24 1 1 | 51 70 | 6951 | 0.007133 | | 1 1 3 2 | 1 1 1 1 | 58 47 | 4658 | 0.007343 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007133 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007133 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.015939 | | 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | 0.007343 | | 1 1 3 2 | 2 16 1 1 | 59 62 | 6159 | -0.007134 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.009038 | | 1 1 3 2 | 33 23 1 1 | 90 69 | 6890 | -0.007343 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014605 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007283 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.012957 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.031998 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.016366 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009798 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.021957 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009280 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013108 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.023769 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.012442 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.009547 | | 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | -0.008168 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.010523 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.007936 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009287 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.011374 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008307 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014604 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007283 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.008003 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.008787 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.007126 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.012185 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.017412 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008617 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.009554 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008003 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.011374 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.008003 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.012957 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.010016 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014605 | | 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | -0.008270 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.007283 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.031123 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009280 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015359 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.011374 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.011374 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.008075 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.008436 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.008787 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.012185 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008616 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.009553 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.008003 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.008436 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.012957 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.007126 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.010015 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014604 | | 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | 0.008269 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.007283 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.021956 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009280 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013107 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.011373 | | 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | 0.008168 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.010523 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.007936 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009286 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.011374 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.008074 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008307 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.012957 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.031996 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.016366 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009798 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.017412 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.031122 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009280 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015358 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.011373 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.023769 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.012442 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.009547 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.011374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.007023 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4888516935 13.3023312522 2 0.5067071239 13.7882022294 3 0.5278048252 14.3622998866 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.820600761822334 @@ 4 2 -459.802745331409312 @@ 4 3 -459.781647630068846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0372 % Double Excitation Contribution (+/-): 0.2664 % / 0.6964 % ||T1||/||T2|| : 10.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667999 | | 2 3 | 2 1 | 47 | | -0.205322 | | 3 2 | 1 1 | 23 | | 0.667997 | | 3 2 | 2 1 | 24 | | -0.205323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.008489 | | 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.004254 | | 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.004408 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004973 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004973 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.008489 | | 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.004255 | | 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.004408 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004157 | | 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | -0.004701 | | 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | -0.010828 | | 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | 0.005546 | | 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | -0.004434 | | 4 2 2 1 | 2 2 1 2 | 48 25 | (-) 2448 | 0.004189 | | 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.004927 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | -0.007671 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.012655 | | 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | -0.006714 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.004083 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | -0.007671 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.012655 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.004083 | | 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | 0.006714 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004156 | | 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | 0.004701 | | 3 1 1 2 | 2 13 2 1 | 25 59 | (-) 5825 | -0.004188 | | 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.004927 | | 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | -0.010828 | | 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | -0.005547 | | 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.004434 | | 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | 0.004686 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005939 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.007762 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.004117 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005113 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.007172 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005940 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.009208 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.007762 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | -0.004991 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.004117 | | 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | -0.004686 | | 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.009395 | | 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | -0.004366 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.015864 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.005043 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.010017 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.008898 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004969 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004002 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005702 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007329 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004719 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.004013 | | 4 1 1 1 | 10 8 1 2 | 10 51 | (-) 13410 | 0.003929 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.014904 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.018205 | | 3 1 2 1 | 3 1 1 2 | 25 44 | (+) 12949 | 0.004868 | | 3 1 2 1 | 3 1 1 2 | 25 44 | (-) 12949 | -0.004050 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.008575 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.009117 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | -0.008294 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | 0.010651 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | -0.004502 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | 0.004859 | | 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | 0.003954 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.010607 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008663 | | 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | 0.005096 | | 3 1 2 1 | 8 2 1 2 | 30 45 | (+) 13022 | -0.004541 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.004206 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (+) 12905 | -0.004189 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | 0.008349 | | 2 1 3 1 | 5 43 1 1 | 50 43 | (+) 12906 | -0.004358 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005719 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.005880 | | 2 1 3 1 | 7 43 1 1 | 52 43 | (+) 12908 | -0.004651 | | 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | 0.005077 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | -0.005948 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | -0.006927 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | 0.005402 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | -0.004674 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019051 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.003935 | | 4 2 1 2 | 1 3 1 1 | 1 89 | (+) 15985 | 0.004869 | | 4 2 1 2 | 1 3 1 1 | 1 89 | (-) 15985 | -0.004050 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.008575 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.009117 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | -0.008293 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | 0.010650 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | -0.004501 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | 0.004859 | | 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | 0.003954 | | 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.009395 | | 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | -0.004366 | | 4 2 1 2 | 11 19 1 1 | 11 105 | (+) 17083 | 0.004541 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (+) 15941 | -0.004188 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | 0.008348 | | 3 2 2 2 | 4 2 1 1 | 26 88 | (+) 15942 | -0.004358 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005718 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.005880 | | 3 2 2 2 | 6 2 1 1 | 28 88 | (+) 15944 | -0.004651 | | 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | 0.005077 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | 0.005948 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | 0.006927 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | 0.005402 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | -0.004675 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.015865 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.004012 | | 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.010607 | | 3 2 2 2 | 9 9 1 1 | 31 95 | (-) 16423 | 0.003929 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.014905 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.018206 | | 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008663 | | 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | 0.005097 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019052 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.005043 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.010018 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.008897 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004969 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004001 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.004206 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.003935 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005701 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007327 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.003925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8986 % Double Excitation Contribution (+/-): 0.2824 % / 0.8190 % ||T1||/||T2|| : 9.4760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679102 | | 3 2 | 1 1 | 23 | | -0.679098 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024166 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1524 % Double Excitation Contribution (+/-): 0.2278 % / 0.6198 % ||T1||/||T2|| : 10.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.201927 | | 2 3 | 2 1 | 47 | | 0.657855 | | 3 2 | 1 1 | 23 | | 0.201921 | | 3 2 | 2 1 | 24 | | 0.657868 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004206 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004089 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004206 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004935 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004040 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004089 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004935 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004040 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003786 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008693 | | 4 2 2 1 | 6 2 1 1 | 52 2 | (-) 152 | 0.003698 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.005107 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.005140 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004519 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.004776 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.003885 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005892 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012992 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005688 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006457 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.003885 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005892 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012992 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005687 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006457 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.005141 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.004775 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003786 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008693 | | 3 1 1 2 | 2 17 1 1 | 2 63 | (-) 6202 | -0.003698 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004520 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.005107 | | 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | -0.003946 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004451 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.008269 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.007481 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.008269 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005080 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004439 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005098 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004439 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | -0.003768 | | 4 1 2 2 | 2 24 1 1 | 48 70 | (+) 6948 | 0.003781 | | 4 1 2 2 | 6 24 1 1 | 52 70 | (+) 6952 | -0.003774 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.004670 | | 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | 0.003946 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | -0.003769 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004451 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.004670 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005776 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.015858 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.014663 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007642 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007551 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004712 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010520 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003817 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004271 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006312 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006411 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.010748 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | 0.004088 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005619 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004315 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003962 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.003941 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.003708 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003924 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004055 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.003786 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004552 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007641 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005809 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007588 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008140 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004175 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.004575 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.003926 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005617 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006504 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.004799 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006273 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007182 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.003982 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014603 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006863 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004111 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.004059 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.003785 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004551 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005808 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004175 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.004575 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.003926 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005771 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.004799 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006273 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007182 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.003982 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007641 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010519 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003816 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006312 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005617 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003961 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.003938 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004271 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.003708 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003923 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.004060 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004055 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006496 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.015862 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.014668 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007640 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007550 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004712 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007588 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008137 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014602 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006863 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004111 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006405 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.010740 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | 0.004085 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005616 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.003683 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3094524552755047 Iter. 1: Coupled cluster CCSD energy : -460.3225262575413126 Iter. 2: Coupled cluster CCSD energy : -460.3279983604870722 Iter. 3: Coupled cluster CCSD energy : -460.3280268356226657 Iter. 4: Coupled cluster CCSD energy : -460.3280322172801675 Iter. 5: Coupled cluster CCSD energy : -460.3280377339606275 Iter. 6: Coupled cluster CCSD energy : -460.3280374086978100 Iter. 7: Coupled cluster CCSD energy : -460.3280378736807847 Iter. 8: Coupled cluster CCSD energy : -460.3280379922836119 Iter. 9: Coupled cluster CCSD energy : -460.3280379141222056 Iter. 10: Coupled cluster CCSD energy : -460.3280378831437929 Iter. 11: Coupled cluster CCSD energy : -460.3280378826987658 CCSD energy converged to within 0.10D-07 is -460.328037882699 Final 2-norm of the CC vector function: 3.30279191D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0810643664 Total RSTAR energy: -460.3094524553 Total CCSD energy: -460.3280378827 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3856291876 10.4935039853 2 0.4996229083 13.5954309167 3 0.5359077288 14.5827911097 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.942408695136010 @@ 1 2 -459.828414974442694 @@ 1 3 -459.792130153889275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1192 % Double Excitation Contribution : 4.8808 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.919407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.082251 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.045300 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9668 % Double Excitation Contribution : 4.0332 % ||T1||/||T2|| : 4.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.672819 | | 3 3 | 1 1 | 110 | | -0.672819 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.041064 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.041064 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051437 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.051437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8758 % Double Excitation Contribution : 5.1242 % ||T1||/||T2|| : 4.3029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.199023 | | 1 1 | 2 2 | 45 | | -0.662605 | | 1 1 | 3 2 | 46 | | 0.360659 | | 2 2 | 1 1 | 87 | | 0.342401 | | 2 2 | 2 1 | 88 | | -0.217431 | | 3 3 | 1 1 | 110 | | 0.342401 | | 3 3 | 2 1 | 111 | | -0.217431 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.050736 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.046133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194808 Printed all double excitations greater than 0.045273 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2542997977 6.9198495004 2 0.4669376013 12.7060184716 3 0.4863581496 13.2344784724 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.073738084972490 @@ 1 2 -459.861100281379777 @@ 1 3 -459.841679733098374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2453 % Double Excitation Contribution (+/-): 0.1584 % / 0.5963 % ||T1||/||T2|| : 11.4675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.907892 | | 1 1 | 2 2 | 45 | | -0.325351 | | 1 1 | 4 2 | 47 | | 0.222724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.021022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9822 % Double Excitation Contribution (+/-): 0.3215 % / 0.6962 % ||T1||/||T2|| : 9.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.651496 | | 2 2 | 2 1 | 88 | | -0.228301 | | 3 3 | 1 1 | 110 | | 0.651496 | | 3 3 | 2 1 | 111 | | -0.228301 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.022593 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.022593 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8099 % Double Excitation Contribution (+/-): 0.2356 % / 0.9545 % ||T1||/||T2|| : 9.1117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.664750 | | 2 2 | 2 1 | 88 | | 0.212247 | | 3 3 | 1 1 | 110 | | 0.664750 | | 3 3 | 2 1 | 111 | | -0.212247 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021819 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2161142376 5.8807675518 2 0.4246655580 11.5557376589 3 0.4678236804 12.7301299103 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.111923645128570 @@ 2 2 -459.903372324718760 @@ 2 3 -459.860214202284055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8492 % Double Excitation Contribution : 7.1508 % ||T1||/||T2|| : 3.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.918373 | | 1 2 | 2 1 | 48 | | -0.226523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.143219 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.069095 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.055827 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.054465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192717 Printed all double excitations greater than 0.053482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7710 % Double Excitation Contribution : 5.2290 % ||T1||/||T2|| : 4.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.211071 | | 1 2 | 2 1 | 48 | | 0.882728 | | 1 2 | 3 1 | 49 | | -0.317102 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.084469 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.073441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194701 Printed all double excitations greater than 0.045734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4750 % Double Excitation Contribution : 4.5250 % ||T1||/||T2|| : 4.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.290046 | | 1 2 | 3 1 | 49 | | 0.919302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.074792 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.052402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042544 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1976401690 5.3780625737 2 0.4075534505 11.0900935285 3 0.4592382954 12.4965096993 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.130397713707623 @@ 2 2 -459.920484432166859 @@ 2 3 -459.868799587325384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3592 % Double Excitation Contribution (+/-): 0.1793 % / 1.4615 % ||T1||/||T2|| : 7.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.933609 | | 1 2 | 2 1 | 48 | | -0.259767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.061083 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.033093 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026398 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.026773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6304 % Double Excitation Contribution (+/-): 0.2864 % / 1.0832 % ||T1||/||T2|| : 8.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.216599 | | 1 2 | 2 1 | 48 | | 0.867116 | | 1 2 | 3 1 | 49 | | -0.381569 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.026784 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.042138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6402 % Double Excitation Contribution (+/-): 0.2895 % / 1.0703 % ||T1||/||T2|| : 8.5172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.343907 | | 1 2 | 3 1 | 49 | | 0.908685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.025384 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031937 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023322 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2161142376 5.8807675518 2 0.4246655580 11.5557376589 3 0.4678236804 12.7301299103 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.111923645128400 @@ 3 2 -459.903372324718589 @@ 3 3 -459.860214202283885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8492 % Double Excitation Contribution : 7.1508 % ||T1||/||T2|| : 3.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.918373 | | 1 3 | 2 1 | 59 | | -0.226523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.054465 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.143219 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.069095 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.055827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192717 Printed all double excitations greater than 0.053482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7710 % Double Excitation Contribution : 5.2290 % ||T1||/||T2|| : 4.2573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.211071 | | 1 3 | 2 1 | 59 | | 0.882728 | | 1 3 | 3 1 | 60 | | -0.317102 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.084469 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.073441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194701 Printed all double excitations greater than 0.045734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4750 % Double Excitation Contribution : 4.5250 % ||T1||/||T2|| : 4.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.290046 | | 1 3 | 3 1 | 60 | | 0.919302 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.052402 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.074792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042544 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1976401690 5.3780625737 2 0.4075534505 11.0900935285 3 0.4592382954 12.4965096993 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.130397713707453 @@ 3 2 -459.920484432166688 @@ 3 3 -459.868799587325213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3592 % Double Excitation Contribution (+/-): 0.1793 % / 1.4615 % ||T1||/||T2|| : 7.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.933609 | | 1 3 | 2 1 | 59 | | -0.259767 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.026773 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.061083 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.033093 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6304 % Double Excitation Contribution (+/-): 0.2864 % / 1.0832 % ||T1||/||T2|| : 8.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.216599 | | 1 3 | 2 1 | 59 | | 0.867116 | | 1 3 | 3 1 | 60 | | -0.381569 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.026784 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.042138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6402 % Double Excitation Contribution (+/-): 0.2895 % / 1.0703 % ||T1||/||T2|| : 8.5172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.343907 | | 1 3 | 3 1 | 60 | | 0.908685 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.025384 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026394 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023322 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4996227081 13.5954254698 2 0.5018108543 13.6549679569 3 0.5445674490 14.8184340834 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.828415174612076 @@ 4 2 -459.826227028407118 @@ 4 3 -459.783470433683135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3887 % Double Excitation Contribution : 4.6113 % ||T1||/||T2|| : 4.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670790 | | 3 2 | 1 1 | 23 | | 0.670790 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.045935 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.056628 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045935 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.056628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5615 % Double Excitation Contribution : 4.4385 % ||T1||/||T2|| : 4.6401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.662667 | | 3 2 | 1 1 | 23 | | 0.662667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042896 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042896 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042896 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5418 % Double Excitation Contribution : 4.4582 % ||T1||/||T2|| : 4.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.655152 | | 3 2 | 2 1 | 24 | | -0.655148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008822 | | 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | -0.008469 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008822 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010082 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.009665 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010361 | | 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | 0.008469 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010082 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.009665 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010361 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.013366 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011890 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033454 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.015353 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.015944 | | 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | 0.008963 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.012927 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033454 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015944 | | 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | -0.008963 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.017039 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017039 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033454 | | 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | 0.008963 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015944 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017039 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.013366 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.012927 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011890 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033454 | | 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | 0.008963 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.015354 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.015944 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.017039 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.027201 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011428 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.009744 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.010002 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.027201 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.010002 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011428 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.027201 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011428 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.009745 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.009745 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.010002 | | 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | 0.008653 | | 1 1 3 2 | 1 1 1 1 | 58 47 | 4658 | 0.008653 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.027201 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.010002 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011428 | | 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | 0.008653 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.009745 | | 1 1 3 2 | 33 23 1 1 | 90 69 | 6890 | -0.008653 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021256 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011549 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.014746 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.031350 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015731 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009738 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009560 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.021091 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012856 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.024813 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.012681 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010554 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.009827 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010059 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.015922 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008839 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021256 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011549 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010749 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010368 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010316 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.016964 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018371 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008660 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.011375 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.010748 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.015922 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010749 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.014746 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.010243 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021256 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.010116 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011549 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.036852 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017905 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.015922 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.015922 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009549 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009248 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010368 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.016964 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008660 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.011375 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.010749 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009248 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.014746 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010316 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.010243 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021256 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.010116 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011549 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.021091 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012857 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.015922 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.009827 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010059 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.015922 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009550 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008839 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.014746 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.031351 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015732 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009738 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.018371 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.036852 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017905 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.015922 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009560 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.024813 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.012681 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010554 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.015922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.008446 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4863585590 13.2344896130 2 0.5029100580 13.6848788108 3 0.5242395001 14.2652824547 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.841679323688993 @@ 4 2 -459.825127824717867 @@ 4 3 -459.803798382620869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8098 % Double Excitation Contribution (+/-): 0.2355 % / 0.9546 % ||T1||/||T2|| : 9.1117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664748 | | 2 3 | 2 1 | 47 | | -0.212250 | | 3 2 | 1 1 | 23 | | 0.664748 | | 3 2 | 2 1 | 24 | | -0.212250 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.009521 | | 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.005500 | | 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.005800 | | 3 2 1 1 | 1 2 2 1 | 24 2 | (-) 124 | 0.004645 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004738 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (-) 2302 | -0.004645 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004738 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.009521 | | 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.005500 | | 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.005800 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.005266 | | 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | -0.006057 | | 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | -0.011478 | | 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | 0.006572 | | 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | -0.006296 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.004744 | | 4 2 2 1 | 2 2 1 2 | 48 25 | (-) 2448 | 0.004611 | | 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.005844 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | -0.007067 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.014725 | | 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | -0.008633 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.005569 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | -0.007067 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.014725 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.005569 | | 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | 0.008633 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.005266 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.004744 | | 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | 0.006057 | | 3 1 1 2 | 2 13 2 1 | 25 59 | (-) 5825 | -0.004611 | | 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.005844 | | 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | -0.011478 | | 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | -0.006572 | | 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.006296 | | 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | 0.004689 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.005055 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006843 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.010111 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005343 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005427 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.005055 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.007272 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006843 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.008744 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.010111 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | -0.005360 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005343 | | 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | -0.004689 | | 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.010553 | | 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | -0.005674 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.016006 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.004615 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.013168 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.008763 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005320 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005067 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007433 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004933 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.013966 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.021437 | | 3 1 2 1 | 3 1 1 2 | 25 44 | (-) 12949 | -0.004505 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.008510 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.009534 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | -0.007987 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | 0.012626 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | 0.005064 | | 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | 0.005118 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.009037 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008744 | | 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | 0.006609 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004571 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005815 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | 0.010570 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005038 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.006226 | | 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | 0.006157 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | -0.005150 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | -0.009859 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | 0.005006 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | -0.004716 | | 2 1 3 1 | 14 43 1 1 | 59 43 | (-) 12915 | -0.005339 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.020342 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.004532 | | 4 2 1 2 | 1 3 1 1 | 1 89 | (-) 15985 | -0.004505 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.008510 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.009534 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | -0.007987 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | 0.012626 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | 0.005064 | | 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | 0.005118 | | 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.010553 | | 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | -0.005674 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004571 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | 0.010570 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005038 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.006226 | | 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | 0.006157 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | 0.005150 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | 0.009859 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | 0.005006 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | -0.004716 | | 3 2 2 2 | 13 2 1 1 | 35 88 | (-) 15951 | 0.005339 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.016006 | | 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.009037 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.013966 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.021437 | | 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008744 | | 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | 0.006609 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.020342 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.004615 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.013168 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.008763 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005320 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005815 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.004532 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005067 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007433 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.004364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6185 % Double Excitation Contribution (+/-): 0.2453 % / 1.1361 % ||T1||/||T2|| : 8.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677480 | | 3 2 | 1 1 | 23 | | -0.677480 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.027289 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.027289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8746 % Double Excitation Contribution (+/-): 0.1899 % / 0.9356 % ||T1||/||T2|| : 9.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.208381 | | 2 3 | 2 1 | 47 | | 0.653899 | | 3 2 | 1 1 | 23 | | 0.208381 | | 3 2 | 2 1 | 24 | | 0.653900 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004266 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004253 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004266 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005376 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.004727 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005180 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004253 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005376 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.004727 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005180 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004405 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005242 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004570 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009498 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006579 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.010709 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004385 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005241 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.008990 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004522 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005773 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016730 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008072 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004731 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008078 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004521 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005773 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016730 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004731 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008072 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008078 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004405 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005242 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.010709 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.008990 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004570 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004385 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009498 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005241 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006579 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004518 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.015270 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005385 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004343 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004526 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.006411 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004990 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.015270 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004343 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.006050 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004526 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.006411 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004929 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.004825 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004929 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005385 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | -0.004599 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005203 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | -0.004599 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004518 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005203 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006485 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.013684 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.015081 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006443 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007620 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004821 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010729 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006510 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004820 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011698 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005996 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004913 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004350 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004490 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004346 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005628 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005743 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008533 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006735 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009018 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004355 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005661 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005314 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008096 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007542 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005319 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006384 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010978 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005065 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.004245 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005723 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017236 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007887 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005628 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.004937 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004346 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005628 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008533 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004355 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005661 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005314 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006485 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005319 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006384 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010978 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005065 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.004245 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005723 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005743 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010729 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006510 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008096 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004350 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.004937 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004490 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007542 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.013684 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.015081 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006443 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007620 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004821 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006735 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009018 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017236 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007887 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005628 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004820 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011698 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005996 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.004243 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3280378826987658 Iter. 1: Coupled cluster CC3 energy : -460.3380814108935510 Iter. 2: Coupled cluster CC3 energy : -460.3385394870797995 Iter. 3: Coupled cluster CC3 energy : -460.3387414156557611 Iter. 4: Coupled cluster CC3 energy : -460.3387566889603590 Iter. 5: Coupled cluster CC3 energy : -460.3387530066868862 Iter. 6: Coupled cluster CC3 energy : -460.3387531749729078 Iter. 7: Coupled cluster CC3 energy : -460.3387533762128783 Iter. 8: Coupled cluster CC3 energy : -460.3387532703544593 Iter. 9: Coupled cluster CC3 energy : -460.3387532570482676 Iter. 10: Coupled cluster CC3 energy : -460.3387532463291905 Iter. 11: Coupled cluster CC3 energy : -460.3387532455689097 CC3 energy converged to within 0.10D-07 is -460.338753245569 Final 2-norm of the CC vector function: 8.13133086D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0810643664 Total RSTAR energy: -460.3280378827 Total CC3 energy: -460.3387532456 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.535908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3821084073 10.3976986801 2 0.4977514631 13.5445063042 3 0.5332987041 14.5117959360 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.956644838297791 @@ 1 2 -459.841001782443868 @@ 1 3 -459.805454541466531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1402 % Double Excitation Contribution : 5.8598 % ||T1||/||T2|| : 4.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.917443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.096191 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049364 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.194052 Printed all double excitations greater than 0.048414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0115 % Double Excitation Contribution : 4.9885 % ||T1||/||T2|| : 4.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.669437 | | 3 3 | 1 1 | 110 | | -0.669437 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051291 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.051291 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057805 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5123 % Double Excitation Contribution : 6.4877 % ||T1||/||T2|| : 3.7965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.200356 | | 1 1 | 2 2 | 45 | | -0.659445 | | 1 1 | 3 2 | 46 | | 0.359276 | | 2 2 | 1 1 | 87 | | 0.340327 | | 2 2 | 2 1 | 88 | | -0.210509 | | 3 3 | 1 1 | 110 | | 0.340327 | | 3 3 | 2 1 | 111 | | -0.210509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.058478 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054133 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.056157 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.193403 Printed all double excitations greater than 0.050942 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= 0.533299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382113 10.397826 2 0.497751 13.544503 3 0.533300 14.511831 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.805453242511135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1402 % Double Excitation Contribution : 5.8598 % ||T1||/||T2|| : 4.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.917443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.096191 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049364 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.194052 Printed all double excitations greater than 0.048414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0115 % Double Excitation Contribution : 4.9885 % ||T1||/||T2|| : 4.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.669437 | | 3 3 | 1 1 | 110 | | -0.669437 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051291 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.051291 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057805 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5122 % Double Excitation Contribution : 6.4878 % ||T1||/||T2|| : 3.7965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.200338 | | 1 1 | 2 2 | 45 | | -0.659446 | | 1 1 | 3 2 | 46 | | 0.359275 | | 2 2 | 1 1 | 87 | | 0.340330 | | 2 2 | 2 1 | 88 | | -0.210512 | | 3 3 | 1 1 | 110 | | 0.340330 | | 3 3 | 2 1 | 111 | | -0.210512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.058479 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054132 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.056157 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.193403 Printed all double excitations greater than 0.050942 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= 0.497751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382202 10.400251 2 0.497795 13.545693 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.840958181848919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1567 % Double Excitation Contribution : 5.8433 % ||T1||/||T2|| : 4.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.917486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.095970 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049298 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.194069 Printed all double excitations greater than 0.048346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0299 % Double Excitation Contribution : 4.9701 % ||T1||/||T2|| : 4.3727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.669508 | | 3 3 | 1 1 | 110 | | -0.669508 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051084 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.051084 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057654 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194967 Printed all double excitations greater than 0.044587 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382475 10.407676 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382475 10.407663 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.956278639962250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2047 % Double Excitation Contribution : 5.7953 % ||T1||/||T2|| : 4.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.917627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.095302 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049098 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.194118 Printed all double excitations greater than 0.048147 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.486358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550058705 6.9390627188 2 0.4661852274 12.6855453349 3 0.4850439086 13.1987161553 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.083747375036921 @@ 1 2 -459.872568018202799 @@ 1 3 -459.853709336980444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.1879 % / 0.6928 % ||T1||/||T2|| : 10.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.907986 | | 1 1 | 2 2 | 45 | | -0.324281 | | 1 1 | 4 2 | 47 | | 0.221882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019032 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7330 % Double Excitation Contribution (+/-): 0.4171 % / 0.8499 % ||T1||/||T2|| : 8.8277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.651058 | | 2 2 | 2 1 | 88 | | -0.227481 | | 3 3 | 1 1 | 110 | | 0.651058 | | 3 3 | 2 1 | 111 | | -0.227481 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027440 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027440 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5056 % Double Excitation Contribution (+/-): 0.3035 % / 1.1909 % ||T1||/||T2|| : 8.1190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.665018 | | 2 2 | 2 1 | 88 | | 0.208080 | | 3 3 | 1 1 | 110 | | 0.665018 | | 3 3 | 2 1 | 111 | | -0.208080 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.026318 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.026318 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024449 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= 0.485044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255006 6.939059 2 0.466184 12.685508 3 0.485042 13.198675 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.853710850761900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.1879 % / 0.6928 % ||T1||/||T2|| : 10.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.907986 | | 1 1 | 2 2 | 45 | | -0.324281 | | 1 1 | 4 2 | 47 | | 0.221882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019032 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7330 % Double Excitation Contribution (+/-): 0.4171 % / 0.8499 % ||T1||/||T2|| : 8.8277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.651058 | | 2 2 | 2 1 | 88 | | -0.227481 | | 3 3 | 1 1 | 110 | | 0.651058 | | 3 3 | 2 1 | 111 | | -0.227481 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027440 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027440 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5056 % Double Excitation Contribution (+/-): 0.3035 % / 1.1909 % ||T1||/||T2|| : 8.1190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.665018 | | 2 2 | 2 1 | 88 | | 0.208080 | | 3 3 | 1 1 | 110 | | 0.665018 | | 3 3 | 2 1 | 111 | | -0.208080 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.026318 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.026318 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024449 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= 0.466184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255004 6.939002 2 0.466195 12.685801 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.872558609086752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.1879 % / 0.6928 % ||T1||/||T2|| : 10.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.907986 | | 1 1 | 2 2 | 45 | | -0.324281 | | 1 1 | 4 2 | 47 | | 0.221882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019032 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7351 % Double Excitation Contribution (+/-): 0.4161 % / 0.8488 % ||T1||/||T2|| : 8.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.651065 | | 2 2 | 2 1 | 88 | | -0.227487 | | 3 3 | 1 1 | 110 | | 0.651065 | | 3 3 | 2 1 | 111 | | -0.227487 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027410 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027410 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022494 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255179 6.943779 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255179 6.943779 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 -460.083574047590446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1300 % Double Excitation Contribution (+/-): 0.1852 % / 0.6847 % ||T1||/||T2|| : 10.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.908012 | | 1 1 | 2 2 | 45 | | -0.324318 | | 1 1 | 4 2 | 47 | | 0.221895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018825 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018655 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.467824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2108502946 5.7375283772 2 0.4219263477 11.4811999559 3 0.4654243953 12.6648420417 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.127902950967609 @@ 2 2 -459.916826897856538 @@ 2 3 -459.873328850251255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9524 % Double Excitation Contribution : 9.0476 % ||T1||/||T2|| : 3.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.907417 | | 1 2 | 2 1 | 48 | | -0.229520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.171938 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.080016 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.190738 Printed all double excitations greater than 0.060158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3623 % Double Excitation Contribution : 6.6377 % ||T1||/||T2|| : 3.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.216577 | | 1 2 | 2 1 | 48 | | 0.876950 | | 1 2 | 3 1 | 49 | | -0.309118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.053643 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.106157 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.085771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193248 Printed all double excitations greater than 0.051527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2753 % Double Excitation Contribution : 5.7247 % ||T1||/||T2|| : 4.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.284663 | | 1 2 | 3 1 | 49 | | 0.915460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.055085 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085183 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062727 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194191 Printed all double excitations greater than 0.047853 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= 0.465424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210856 5.737679 2 0.421926 11.481194 3 0.465424 12.664839 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.873328968826286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9525 % Double Excitation Contribution : 9.0475 % ||T1||/||T2|| : 3.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.907420 | | 1 2 | 2 1 | 48 | | -0.229509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.171938 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.080016 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.190738 Printed all double excitations greater than 0.060158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3623 % Double Excitation Contribution : 6.6377 % ||T1||/||T2|| : 3.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.216564 | | 1 2 | 2 1 | 48 | | 0.876958 | | 1 2 | 3 1 | 49 | | -0.309102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.053643 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.106159 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.085771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193248 Printed all double excitations greater than 0.051528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2753 % Double Excitation Contribution : 5.7247 % ||T1||/||T2|| : 4.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.284633 | | 1 2 | 3 1 | 49 | | 0.915471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.055084 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085184 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062728 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194191 Printed all double excitations greater than 0.047853 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= 0.421926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210980 5.741065 2 0.421976 11.482564 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.916776761759650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9941 % Double Excitation Contribution : 9.0059 % ||T1||/||T2|| : 3.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.907677 | | 1 2 | 2 1 | 48 | | -0.229399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.171306 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.079808 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3960 % Double Excitation Contribution : 6.6040 % ||T1||/||T2|| : 3.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.216452 | | 1 2 | 2 1 | 48 | | 0.877178 | | 1 2 | 3 1 | 49 | | -0.309088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.053378 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.105645 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.085439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051396 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211543 5.756372 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211542 5.756341 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.127211614860300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1639 % Double Excitation Contribution : 8.8361 % ||T1||/||T2|| : 3.2120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.908726 | | 1 2 | 2 1 | 48 | | -0.228955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.168694 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.078953 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190960 Printed all double excitations greater than 0.059451 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.459238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1940869292 5.2813740016 2 0.4057598492 11.0412871523 3 0.4571401268 12.4394156286 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.144666316331666 @@ 2 2 -459.932993396415952 @@ 2 3 -459.881613118753990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9223 % Double Excitation Contribution (+/-): 0.2231 % / 1.8546 % ||T1||/||T2|| : 6.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.930565 | | 1 2 | 2 1 | 48 | | -0.262336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.073957 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.038313 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.030179 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2101 % Double Excitation Contribution (+/-): 0.3993 % / 1.3906 % ||T1||/||T2|| : 7.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.222201 | | 1 2 | 2 1 | 48 | | 0.866639 | | 1 2 | 3 1 | 49 | | -0.376581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026971 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.035213 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052944 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1800 % Double Excitation Contribution (+/-): 0.4012 % / 1.4188 % ||T1||/||T2|| : 7.3448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.342073 | | 1 2 | 3 1 | 49 | | 0.907749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.039382 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036859 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031505 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.028328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026981 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= 0.457140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194086 5.281356 2 0.405756 11.041175 3 0.457136 12.439306 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.881617163978490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9223 % Double Excitation Contribution (+/-): 0.2231 % / 1.8546 % ||T1||/||T2|| : 6.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.930568 | | 1 2 | 2 1 | 48 | | -0.262326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.073957 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.038313 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.030179 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2101 % Double Excitation Contribution (+/-): 0.3993 % / 1.3906 % ||T1||/||T2|| : 7.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.222190 | | 1 2 | 2 1 | 48 | | 0.866654 | | 1 2 | 3 1 | 49 | | -0.376549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026972 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.035213 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052945 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1800 % Double Excitation Contribution (+/-): 0.4012 % / 1.4187 % ||T1||/||T2|| : 7.3448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.342035 | | 1 2 | 3 1 | 49 | | 0.907766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.039382 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036859 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031506 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.028326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026981 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= 0.405756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194199 5.284414 2 0.405797 11.042295 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.932956365471853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9335 % Double Excitation Contribution (+/-): 0.2218 % / 1.8446 % ||T1||/||T2|| : 6.8842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.930674 | | 1 2 | 2 1 | 48 | | -0.262190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.073639 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.038207 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.030107 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2216 % Double Excitation Contribution (+/-): 0.3959 % / 1.3825 % ||T1||/||T2|| : 7.4317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.222062 | | 1 2 | 2 1 | 48 | | 0.866791 | | 1 2 | 3 1 | 49 | | -0.376473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026819 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.034962 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052683 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026671 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194629 5.296114 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194629 5.296115 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 -460.144124598198630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9747 % Double Excitation Contribution (+/-): 0.2178 % / 1.8075 % ||T1||/||T2|| : 6.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.931034 | | 1 2 | 2 1 | 48 | | -0.261749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.072385 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.037780 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.029815 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028463 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.467824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2108502946 5.7375283772 2 0.4219263477 11.4811999559 3 0.4654243953 12.6648420417 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.127902950967552 @@ 3 2 -459.916826897856424 @@ 3 3 -459.873328850251198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9524 % Double Excitation Contribution : 9.0476 % ||T1||/||T2|| : 3.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.907417 | | 1 3 | 2 1 | 59 | | -0.229520 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.171938 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.080016 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.190738 Printed all double excitations greater than 0.060158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3623 % Double Excitation Contribution : 6.6377 % ||T1||/||T2|| : 3.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.216577 | | 1 3 | 2 1 | 59 | | 0.876950 | | 1 3 | 3 1 | 60 | | -0.309118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.053643 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.106157 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.085771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193248 Printed all double excitations greater than 0.051527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2753 % Double Excitation Contribution : 5.7247 % ||T1||/||T2|| : 4.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.284663 | | 1 3 | 3 1 | 60 | | 0.915460 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.055085 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048675 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062727 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194191 Printed all double excitations greater than 0.047853 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= 0.465424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210856 5.737679 2 0.421926 11.481194 3 0.465424 12.664839 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.873328968826229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9525 % Double Excitation Contribution : 9.0475 % ||T1||/||T2|| : 3.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.907420 | | 1 3 | 2 1 | 59 | | -0.229509 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.171938 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.080016 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.190738 Printed all double excitations greater than 0.060158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3623 % Double Excitation Contribution : 6.6377 % ||T1||/||T2|| : 3.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.216564 | | 1 3 | 2 1 | 59 | | 0.876958 | | 1 3 | 3 1 | 60 | | -0.309102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.053643 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.106159 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.085771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193248 Printed all double excitations greater than 0.051528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2753 % Double Excitation Contribution : 5.7247 % ||T1||/||T2|| : 4.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.284633 | | 1 3 | 3 1 | 60 | | 0.915471 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.055084 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048672 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062728 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194191 Printed all double excitations greater than 0.047853 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= 0.421926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210980 5.741065 2 0.421976 11.482564 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.916776761759593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9941 % Double Excitation Contribution : 9.0059 % ||T1||/||T2|| : 3.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.907677 | | 1 3 | 2 1 | 59 | | -0.229399 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.171306 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.079808 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3960 % Double Excitation Contribution : 6.6040 % ||T1||/||T2|| : 3.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.216452 | | 1 3 | 2 1 | 59 | | 0.877178 | | 1 3 | 3 1 | 60 | | -0.309088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.053378 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.105645 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.085439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051396 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211543 5.756372 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211542 5.756341 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.127211614860244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1639 % Double Excitation Contribution : 8.8361 % ||T1||/||T2|| : 3.2120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.908726 | | 1 3 | 2 1 | 59 | | -0.228955 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.168694 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.078953 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190960 Printed all double excitations greater than 0.059451 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.459238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1940869292 5.2813740016 2 0.4057598492 11.0412871523 3 0.4571401268 12.4394156286 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.144666316331666 @@ 3 2 -459.932993396415895 @@ 3 3 -459.881613118753933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9223 % Double Excitation Contribution (+/-): 0.2231 % / 1.8546 % ||T1||/||T2|| : 6.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.930565 | | 1 3 | 2 1 | 59 | | -0.262336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031176 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.073957 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.038313 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.030179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2101 % Double Excitation Contribution (+/-): 0.3993 % / 1.3906 % ||T1||/||T2|| : 7.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.222201 | | 1 3 | 2 1 | 59 | | 0.866639 | | 1 3 | 3 1 | 60 | | -0.376581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026971 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.035213 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052944 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1800 % Double Excitation Contribution (+/-): 0.4012 % / 1.4188 % ||T1||/||T2|| : 7.3448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.342073 | | 1 3 | 3 1 | 60 | | 0.907749 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.039382 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.028328 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031505 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026981 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= 0.457140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194086 5.281356 2 0.405756 11.041175 3 0.457136 12.439306 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.881617163978433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9223 % Double Excitation Contribution (+/-): 0.2231 % / 1.8546 % ||T1||/||T2|| : 6.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.930568 | | 1 3 | 2 1 | 59 | | -0.262326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031176 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.073957 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.038313 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.030179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2101 % Double Excitation Contribution (+/-): 0.3993 % / 1.3906 % ||T1||/||T2|| : 7.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.222190 | | 1 3 | 2 1 | 59 | | 0.866654 | | 1 3 | 3 1 | 60 | | -0.376549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026972 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.035213 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052945 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1800 % Double Excitation Contribution (+/-): 0.4012 % / 1.4187 % ||T1||/||T2|| : 7.3448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.342035 | | 1 3 | 3 1 | 60 | | 0.907766 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.039382 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.028326 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031506 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026981 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= 0.405756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194199 5.284414 2 0.405797 11.042295 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.932956365471796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9335 % Double Excitation Contribution (+/-): 0.2218 % / 1.8446 % ||T1||/||T2|| : 6.8842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.930674 | | 1 3 | 2 1 | 59 | | -0.262190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031021 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.073639 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.038207 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.030107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2216 % Double Excitation Contribution (+/-): 0.3959 % / 1.3825 % ||T1||/||T2|| : 7.4317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.222062 | | 1 3 | 2 1 | 59 | | 0.866791 | | 1 3 | 3 1 | 60 | | -0.376473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026819 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.034962 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052683 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026671 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194629 5.296114 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194629 5.296115 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 -460.144124598198573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9747 % Double Excitation Contribution (+/-): 0.2178 % / 1.8075 % ||T1||/||T2|| : 6.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.931034 | | 1 3 | 2 1 | 59 | | -0.261749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030516 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.072385 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.037780 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.029815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028463 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4977421067 13.5442517016 2 0.4999272890 13.6037135387 3 0.5430715398 14.7777283220 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.841011138916770 @@ 4 2 -459.838825956543815 @@ 4 3 -459.795681705803929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2810 % Double Excitation Contribution : 5.7190 % ||T1||/||T2|| : 4.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666855 | | 3 2 | 1 1 | 23 | | 0.666855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053211 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051144 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062016 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053211 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.051144 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4727 % Double Excitation Contribution : 5.5273 % ||T1||/||T2|| : 4.1342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.658748 | | 3 2 | 1 1 | 23 | | 0.658748 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050081 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051698 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050081 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050081 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.051698 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.194394 Printed all double excitations greater than 0.047021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5739 % Double Excitation Contribution : 5.4261 % ||T1||/||T2|| : 4.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.651296 | | 3 2 | 2 1 | 24 | | -0.651293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010510 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.009984 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010536 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010510 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.009984 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010536 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.014894 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.013319 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035739 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.016051 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.016323 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.012566 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035739 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016323 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.017694 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017694 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035739 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016323 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017694 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.014894 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.012566 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.013319 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035739 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.016051 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.016323 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.017694 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.034731 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.010547 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.009686 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013729 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010594 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.010651 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.034731 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.010651 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.010547 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.009686 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013729 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.034731 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.010547 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.009686 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013729 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010594 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010594 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.010651 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.034731 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.010651 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.010547 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.009686 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013729 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010594 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022748 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011947 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.017229 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.040287 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.019672 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.011202 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010033 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.025446 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010001 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013739 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.027797 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.014096 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011491 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.011332 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010780 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016402 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022748 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011947 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011009 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.012149 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.012162 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.018288 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021397 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009423 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.012262 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.011009 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016402 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011009 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.017229 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011116 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022748 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.010693 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011947 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.042117 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010001 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018707 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016402 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016402 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010056 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009700 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.012149 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.018288 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009423 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.012263 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.011009 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009700 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.017229 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.012162 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011116 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022748 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.010693 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011947 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.025446 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010001 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013739 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016403 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.011332 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010780 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016403 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010056 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.017229 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.040287 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.019672 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.011202 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021398 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.042117 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010001 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018707 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016403 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010033 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.027797 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.014096 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011491 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.009318 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= 0.543072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497743 13.544266 2 0.499928 13.603720 3 0.543072 14.777744 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.795681145998515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2810 % Double Excitation Contribution : 5.7190 % ||T1||/||T2|| : 4.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666855 | | 3 2 | 1 1 | 23 | | 0.666855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053211 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051144 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062016 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053211 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.051144 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4726 % Double Excitation Contribution : 5.5274 % ||T1||/||T2|| : 4.1342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.658748 | | 3 2 | 1 1 | 23 | | 0.658748 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050081 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051698 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050081 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050081 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.051698 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.194394 Printed all double excitations greater than 0.047021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5739 % Double Excitation Contribution : 5.4261 % ||T1||/||T2|| : 4.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.651296 | | 3 2 | 2 1 | 24 | | -0.651293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010510 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.009984 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010536 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010510 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.009984 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010536 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.014894 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.013319 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035739 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.016051 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.016323 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.012566 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035739 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016323 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.017694 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017694 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035739 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016323 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017694 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.014894 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.012566 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.013319 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035739 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.016051 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.016323 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.017694 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.034731 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.010547 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.009686 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013729 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010594 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.010651 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.034731 | | 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.010651 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.010547 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.009686 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013729 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.034731 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.010547 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.009686 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013729 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010594 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010594 | | 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.010651 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.034731 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.010651 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.010547 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.009686 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013729 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010594 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022748 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011947 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.017229 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.040287 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.019672 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.011202 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010033 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.025446 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010001 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013739 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.027797 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.014096 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011491 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.011332 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010780 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016402 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022748 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011947 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011009 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.012149 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.012162 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.018288 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021397 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009423 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.012262 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.011009 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016402 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011009 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.017229 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011116 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022748 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.010693 | | 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011947 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.042117 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010001 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018707 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016402 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016402 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010056 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009700 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.012149 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.018288 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009423 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.012263 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.011009 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009700 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.017229 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.012162 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011116 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022748 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.010693 | | 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011947 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.025446 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010001 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013739 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016403 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.011332 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010780 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016403 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010056 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.017229 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.040287 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.019672 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.011202 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021398 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.042117 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010001 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018707 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016403 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010033 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.027797 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.014096 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011491 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.009318 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= 0.499928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497792 13.545607 2 0.499968 13.604824 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.838785147789338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3083 % Double Excitation Contribution : 5.6917 % ||T1||/||T2|| : 4.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666974 | | 3 2 | 1 1 | 23 | | 0.666974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053048 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.050878 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061873 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053048 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.050878 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4958 % Double Excitation Contribution : 5.5042 % ||T1||/||T2|| : 4.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.658832 | | 3 2 | 1 1 | 23 | | 0.658832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049908 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051480 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049908 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049908 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.051480 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046922 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.497792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497793 13.545629 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.840960534424653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3083 % Double Excitation Contribution : 5.6917 % ||T1||/||T2|| : 4.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.666974 | | 3 2 | 1 1 | 23 | | 0.666974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053048 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.050878 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061873 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053048 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.050878 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047715 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.524240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4850145025 13.1979159756 2 0.5013317965 13.6419321313 3 0.5233222398 14.2403225337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.853738743043209 @@ 4 2 -459.837421449068131 @@ 4 3 -459.815431005737651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4999 % Double Excitation Contribution (+/-): 0.3049 % / 1.1952 % ||T1||/||T2|| : 8.1031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665001 | | 2 3 | 2 1 | 47 | | -0.208065 | | 3 2 | 1 1 | 23 | | 0.665001 | | 3 2 | 2 1 | 24 | | -0.208065 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026416 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2243 % Double Excitation Contribution (+/-): 0.3251 % / 1.4506 % ||T1||/||T2|| : 7.4375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676241 | | 3 2 | 1 1 | 23 | | -0.676241 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030291 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6005 % Double Excitation Contribution (+/-): 0.2433 % / 1.1562 % ||T1||/||T2|| : 8.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.209448 | | 2 3 | 2 1 | 47 | | 0.652829 | | 3 2 | 1 1 | 23 | | 0.209448 | | 3 2 | 2 1 | 24 | | 0.652829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005550 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.004909 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005281 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005550 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.004909 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005281 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004884 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005589 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005019 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010240 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006759 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.013028 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005196 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005564 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.009874 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004839 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006182 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017927 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008298 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004880 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008375 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004839 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006182 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017927 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004880 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008298 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008375 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004884 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005589 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.013028 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.009874 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005019 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005196 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010240 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005564 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006759 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004745 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.020096 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005886 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005809 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005257 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007833 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005359 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.020096 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005809 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.007202 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005257 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007833 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005402 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005326 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005402 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005886 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005435 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004745 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005435 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007594 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.016975 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.019182 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007782 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.009438 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005516 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012875 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006936 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006317 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013081 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006671 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005343 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.005178 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006516 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006966 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009271 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007724 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010451 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.006099 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005464 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008374 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008834 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005780 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006840 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011851 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005380 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005953 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019761 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008292 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005864 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005156 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.005178 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006516 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009271 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.006099 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005464 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007594 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005780 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006840 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011851 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005380 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005953 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006966 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012875 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006936 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008374 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005156 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008834 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.016975 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.019182 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007782 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.009438 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005516 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007724 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010451 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019761 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008292 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005864 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006317 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013081 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006671 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.004732 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= 0.523322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485013 13.197885 2 0.501331 13.641898 3 0.523322 14.240303 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.815431713704186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4999 % Double Excitation Contribution (+/-): 0.3049 % / 1.1952 % ||T1||/||T2|| : 8.1031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665001 | | 2 3 | 2 1 | 47 | | -0.208067 | | 3 2 | 1 1 | 23 | | 0.665001 | | 3 2 | 2 1 | 24 | | -0.208067 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026416 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2243 % Double Excitation Contribution (+/-): 0.3251 % / 1.4506 % ||T1||/||T2|| : 7.4375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676241 | | 3 2 | 1 1 | 23 | | -0.676241 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030291 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6005 % Double Excitation Contribution (+/-): 0.2433 % / 1.1562 % ||T1||/||T2|| : 8.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.209448 | | 2 3 | 2 1 | 47 | | 0.652829 | | 3 2 | 1 1 | 23 | | 0.209448 | | 3 2 | 2 1 | 24 | | 0.652829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005550 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.004909 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005281 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005550 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.004909 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005281 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004884 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005589 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005019 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010240 | | 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006759 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.013028 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005196 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005564 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.009874 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004839 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006182 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017927 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008298 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004880 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008375 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004839 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006182 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017927 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004880 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008298 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008375 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004884 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005589 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.013028 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.009874 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005019 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005196 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010240 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005564 | | 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006759 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004745 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.020096 | | 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005886 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005809 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005257 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007833 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005359 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.020096 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005809 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.007202 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005257 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007833 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005402 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005326 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005402 | | 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005886 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005435 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004745 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005435 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007594 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.016975 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.019182 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007782 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.009438 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005516 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012875 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006936 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006317 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013081 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006671 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005343 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.005178 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006516 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006966 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009271 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007724 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010451 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.006099 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005464 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008374 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008834 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005780 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006840 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011851 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005380 | | 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005953 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019761 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008292 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005864 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005156 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.005178 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006516 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009271 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.006099 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005464 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007594 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005780 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006840 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011851 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005380 | | 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005953 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006966 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012875 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006936 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008374 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005156 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008834 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.016975 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.019182 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007782 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.009438 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005516 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007724 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010451 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019761 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008292 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005864 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006317 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013081 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006671 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.004732 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= 0.501331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485031 13.198359 2 0.501354 13.642543 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.837398998421236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5029 % Double Excitation Contribution (+/-): 0.3041 % / 1.1930 % ||T1||/||T2|| : 8.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665010 | | 2 3 | 2 1 | 47 | | -0.208080 | | 3 2 | 1 1 | 23 | | 0.665010 | | 3 2 | 2 1 | 24 | | -0.208080 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026373 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2283 % Double Excitation Contribution (+/-): 0.3242 % / 1.4474 % ||T1||/||T2|| : 7.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676253 | | 3 2 | 1 1 | 23 | | -0.676253 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030250 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026621 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485047 13.198792 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.853706552575147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5057 % Double Excitation Contribution (+/-): 0.3035 % / 1.1909 % ||T1||/||T2|| : 8.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665019 | | 2 3 | 2 1 | 47 | | -0.208085 | | 3 2 | 1 1 | 23 | | 0.665019 | | 3 2 | 2 1 | 24 | | -0.208085 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026325 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024448 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0810643664 Total MP2 energy: -460.3085125021 Total CC2 energy: -460.3094524553 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3881847 | 10.56304 | 85196.700 | 96.93 | | ^1A1 | 2 | 0.5028842 | 13.68417 | 110370.314 | 97.08 | | ^1A1 | 3 | 0.5381532 | 14.64389 | 118110.967 | 96.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2559947 | 6.96597 | 56184.353 | 99.46 | | ^3A1 | 2 | 0.4689678 | 12.76126 | 102926.525 | 99.19 | | ^3A1 | 3 | 0.4888523 | 13.30235 | 107290.669 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2218268 | 6.03621 | 48685.356 | 95.84 | | ^1B1 | 2 | 0.4263019 | 11.60027 | 93562.455 | 95.94 | | ^1B1 | 3 | 0.4686687 | 12.75312 | 102860.896 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2010138 | 5.46986 | 44117.421 | 98.94 | | ^3B1 | 2 | 0.4091050 | 11.13231 | 89788.167 | 98.84 | | ^3B1 | 3 | 0.4595661 | 12.50543 | 100863.110 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2218268 | 6.03621 | 48685.356 | 95.84 | | ^1B2 | 2 | 0.4263019 | 11.60027 | 93562.455 | 95.94 | | ^1B2 | 3 | 0.4686687 | 12.75312 | 102860.896 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2010138 | 5.46986 | 44117.421 | 98.94 | | ^3B2 | 2 | 0.4091050 | 11.13231 | 89788.167 | 98.84 | | ^3B2 | 3 | 0.4595661 | 12.50543 | 100863.110 | 98.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5028841 | 13.68417 | 110370.292 | 96.58 | | ^1A2 | 2 | 0.5052961 | 13.74981 | 110899.669 | 96.73 | | ^1A2 | 3 | 0.5496388 | 14.95643 | 120631.771 | 96.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4888517 | 13.30233 | 107290.544 | 99.04 | | ^3A2 | 2 | 0.5067071 | 13.78820 | 111209.358 | 98.90 | | ^3A2 | 3 | 0.5278048 | 14.36230 | 115839.768 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9212677220 2 ^1A1 -459.8065682989 3 ^1A1 -459.7712992884 1 ^3A1 -460.0534577063 2 ^3A1 -459.8404846947 3 ^3A1 -459.8206001920 1 ^1B1 -460.0876256505 2 ^1B1 -459.8831505403 3 ^1B1 -459.8407837260 1 ^3B1 -460.1084386919 2 ^3B1 -459.9003474591 3 ^3B1 -459.8498863064 1 ^1B2 -460.0876256505 2 ^1B2 -459.8831505403 3 ^1B2 -459.8407837260 1 ^3B2 -460.1084386919 2 ^3B2 -459.9003474591 3 ^3B2 -459.8498863064 1 ^1A2 -459.8065683971 2 ^1A2 -459.8041563781 3 ^1A2 -459.7598136592 1 ^3A2 -459.8206007618 2 ^3A2 -459.8027453314 3 ^3A2 -459.7816476301 Total SCF energy: -460.0810643664 Total RSTAR energy: -460.3094524553 Total CCSD energy: -460.3280378827 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3856292 | 10.49350 | 84635.823 | 95.12 | | ^1A1 | 2 | 0.4996229 | 13.59543 | 109654.553 | 95.97 | | ^1A1 | 3 | 0.5359077 | 14.58279 | 117618.150 | 94.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2542998 | 6.91985 | 55812.354 | 99.25 | | ^3A1 | 2 | 0.4669376 | 12.70602 | 102480.957 | 98.98 | | ^3A1 | 3 | 0.4863581 | 13.23448 | 106743.275 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2161142 | 5.88077 | 47431.592 | 92.85 | | ^1B1 | 2 | 0.4246656 | 11.55574 | 93203.316 | 94.77 | | ^1B1 | 3 | 0.4678237 | 12.73013 | 102675.429 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1976402 | 5.37806 | 43377.003 | 98.36 | | ^3B1 | 2 | 0.4075535 | 11.09009 | 89447.642 | 98.63 | | ^3B1 | 3 | 0.4592383 | 12.49651 | 100791.155 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2161142 | 5.88077 | 47431.592 | 92.85 | | ^1B2 | 2 | 0.4246656 | 11.55574 | 93203.316 | 94.77 | | ^1B2 | 3 | 0.4678237 | 12.73013 | 102675.429 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1976402 | 5.37806 | 43377.003 | 98.36 | | ^3B2 | 2 | 0.4075535 | 11.09009 | 89447.642 | 98.63 | | ^3B2 | 3 | 0.4592383 | 12.49651 | 100791.155 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4996227 | 13.59543 | 109654.509 | 95.39 | | ^1A2 | 2 | 0.5018109 | 13.65497 | 110134.751 | 95.56 | | ^1A2 | 3 | 0.5445674 | 14.81843 | 119518.739 | 95.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4863586 | 13.23449 | 106743.364 | 98.81 | | ^3A2 | 2 | 0.5029101 | 13.68488 | 110375.999 | 98.62 | | ^3A2 | 3 | 0.5242395 | 14.26528 | 115057.270 | 98.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9424086951 2 ^1A1 -459.8284149744 3 ^1A1 -459.7921301539 1 ^3A1 -460.0737380850 2 ^3A1 -459.8611002814 3 ^3A1 -459.8416797331 1 ^1B1 -460.1119236451 2 ^1B1 -459.9033723247 3 ^1B1 -459.8602142023 1 ^3B1 -460.1303977137 2 ^3B1 -459.9204844322 3 ^3B1 -459.8687995873 1 ^1B2 -460.1119236451 2 ^1B2 -459.9033723247 3 ^1B2 -459.8602142023 1 ^3B2 -460.1303977137 2 ^3B2 -459.9204844322 3 ^3B2 -459.8687995873 1 ^1A2 -459.8284151746 2 ^1A2 -459.8262270284 3 ^1A2 -459.7834704337 1 ^3A2 -459.8416793237 2 ^3A2 -459.8251278247 3 ^3A2 -459.8037983826 Total SCF energy: -460.0810643664 Total RSTAR energy: -460.3280378827 Total CC3 energy: -460.3387532456 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3824746 | 10.40766 | 83943.472 | 94.20 | | ^1A1 | 2 | 0.4977951 | 13.54569 | 109253.387 | 95.03 | | ^1A1 | 3 | 0.5333000 | 14.51183 | 117045.820 | 93.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2551792 | 6.94378 | 56005.360 | 99.13 | | ^3A1 | 2 | 0.4661946 | 12.68580 | 102317.895 | 98.74 | | ^3A1 | 3 | 0.4850424 | 13.19867 | 106454.500 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2115416 | 5.75634 | 46428.021 | 91.16 | | ^1B1 | 2 | 0.4219765 | 11.48256 | 92613.132 | 93.40 | | ^1B1 | 3 | 0.4654243 | 12.66484 | 102148.821 | 94.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1946286 | 5.29611 | 42716.050 | 97.97 | | ^3B1 | 2 | 0.4057969 | 11.04229 | 89062.120 | 98.22 | | ^3B1 | 3 | 0.4571361 | 12.43931 | 100329.772 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2115416 | 5.75634 | 46428.021 | 91.16 | | ^1B2 | 2 | 0.4219765 | 11.48256 | 92613.132 | 93.40 | | ^1B2 | 3 | 0.4654243 | 12.66484 | 102148.821 | 94.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1946286 | 5.29611 | 42716.050 | 97.97 | | ^3B2 | 2 | 0.4057969 | 11.04229 | 89062.120 | 98.22 | | ^3B2 | 3 | 0.4571361 | 12.43931 | 100329.772 | 98.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4977927 | 13.54563 | 109252.871 | 94.31 | | ^1A2 | 2 | 0.4999681 | 13.60482 | 109730.313 | 94.50 | | ^1A2 | 3 | 0.5430721 | 14.77774 | 119190.548 | 94.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4850467 | 13.19879 | 106455.443 | 98.51 | | ^3A2 | 2 | 0.5013542 | 13.64254 | 110034.538 | 98.23 | | ^3A2 | 3 | 0.5233215 | 14.24030 | 114855.799 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9562786400 2 ^1A1 -459.8409581818 3 ^1A1 -459.8054532425 1 ^3A1 -460.0835740476 2 ^3A1 -459.8725586091 3 ^3A1 -459.8537108508 1 ^1B1 -460.1272116149 2 ^1B1 -459.9167767618 3 ^1B1 -459.8733289688 1 ^3B1 -460.1441245982 2 ^3B1 -459.9329563655 3 ^3B1 -459.8816171640 1 ^1B2 -460.1272116149 2 ^1B2 -459.9167767618 3 ^1B2 -459.8733289688 1 ^3B2 -460.1441245982 2 ^3B2 -459.9329563655 3 ^3B2 -459.8816171640 1 ^1A2 -459.8409605344 2 ^1A2 -459.8387851478 3 ^1A2 -459.7956811460 1 ^3A2 -459.8537065526 2 ^3A2 -459.8373989984 3 ^3A2 -459.8154317137 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12248.647 3083.762 Date and time (Linux) : Wed Jan 22 19:35:47 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 24 minutes 14 seconds Total wall time used in DALTON: 51 minutes 25 seconds Date and time (Linux) : Wed Jan 22 19:35:47 2020 Host name : nazare095.cluster