************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:38:59 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.400 ******************************************************************* *********** 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 0.09524518 Isotope 1 1 : 0.00000000 0.00000000 -3.30475482 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.3047548248 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.171068 0.000000 1.000000 0.000000 IC 3.171068 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 159371.86 MHz ( 5.316073 cm-1) @ Nuclear repulsion energy : 5.000000000000 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 -1.68558685 -4.28433414 -14.29100042 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120117 ( 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 -104.884254 -10.683553 -8.072298 -2.401727 -0.655910 -0.340408 -0.222224 -0.194063 -0.021712 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:39:00 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.87 seconds WALL time used in FORMSUP is 0.29 seconds @ 1 -459.964363645 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004276 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.024453932 2.65D-01 -6.01D-02 5 2 2 0 Virial theorem: -V/T = 1.999675 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.028534794 8.31D-02 -4.08D-03 5 2 2 0 Virial theorem: -V/T = 2.001187 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.029006434 1.96D-02 -4.72D-04 5 2 2 0 Virial theorem: -V/T = 2.000732 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.029081484 6.13D-03 -7.51D-05 5 2 2 0 Virial theorem: -V/T = 2.000765 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.029090075 1.64D-03 -8.59D-06 5 2 2 0 Virial theorem: -V/T = 2.000775 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.029090528 2.47D-04 -4.53D-07 5 2 2 0 Virial theorem: -V/T = 2.000777 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.029090536 5.83D-05 -8.16D-09 5 2 2 0 Virial theorem: -V/T = 2.000776 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.029090537 1.20D-05 -4.37D-10 5 2 2 0 Virial theorem: -V/T = 2.000776 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 10 -460.029090537 1.47D-06 -1.90D-11 5 2 2 0 Virial theorem: -V/T = 2.000776 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 11 -460.029090537 3.67D-07 -4.55D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.029090536952 3.67D-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 -104.86085439 -10.58037757 -8.04687250 -1.06154940 -0.52069895 0.00010937 0.23334835 0.25171966 0.35453455 0.52661231 0.60700052 0.92656977 0.93613639 1.13316482 1.37075514 1.45242633 1.47954488 1.52153147 1.92611176 2.10949279 2.23573946 2.31911345 2.45011887 3.07082263 3.17881014 2 B1 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125 1.13971878 1.45549783 1.56817004 1.61270566 1.88159522 2.31328277 2.54547725 3.93175860 3.96107466 4.04716857 4.30345116 4.48981164 4.51017306 5.98542818 6.21736857 6.45213382 8.40666768 3 B2 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125 1.13971878 1.45549783 1.56817004 1.61270566 1.88159522 2.31328277 2.54547725 3.93175860 3.96107466 4.04716857 4.30345116 4.48981164 4.51017306 5.98542818 6.21736857 6.45213382 8.40666768 4 A2 0.52661231 1.47954488 1.52153147 2.10949279 3.92736304 3.94950275 4.01950677 4.29905306 6.07046365 8.07632940 8.71624241 E(LUMO) : 0.00010937 au (symmetry 1) - E(HOMO) : -0.46601022 au (symmetry 3) ------------------------------------------ gap : 0.46611959 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.741 0.507 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.029090536952 @ Nuclear repulsion: 5.000000000000 @ Electronic energy: -465.029090536952 @ Final gradient norm: 0.000000366947 Date and time (Linux) : Wed Jan 22 19:39:00 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 -0.0003 -0.0002 0.1373 0.5777 0.6842 0.1002 2 H :s 0.0000 0.0000 -0.0000 -0.0046 -0.0198 0.0082 -0.2288 3 H :s -0.0000 0.0002 -0.0001 -0.0293 -0.0293 -0.2887 2.1609 4 H :s -0.0000 0.0002 -0.0000 -0.0307 -0.0504 0.8597 -1.7878 5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0121 -0.0602 6 H :pz 0.0000 -0.0001 -0.0002 0.0148 0.0048 -0.0619 0.2191 7 H :pz -0.0000 0.0001 -0.0001 0.0079 0.0295 0.0037 -0.1194 8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107 9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107 10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0007 0.0023 -0.0102 11 H :dxx 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301 12 H :dyy 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301 13 H :dzz -0.0000 0.0000 -0.0000 0.0028 0.0032 0.0219 -0.1284 14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245 15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245 16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0056 -0.0222 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059 18 Cl :s 0.0025 -1.0030 0.0014 -0.0006 -0.0064 -0.0068 -0.1000 19 Cl :s 0.0065 -0.0087 -0.0075 0.9751 -0.1701 -0.2074 -0.1784 20 Cl :s 0.0011 0.0093 -0.0009 0.0156 0.0068 0.0518 1.8904 21 Cl :s -0.0034 -0.0167 0.0011 -0.0325 0.0029 0.2176 -1.5069 22 Cl :s -0.0015 0.0008 0.0020 -0.0019 -0.0849 -0.8821 -3.3616 23 Cl :pz -0.0021 -0.0044 0.9877 -0.0008 0.0093 -0.0867 0.0591 24 Cl :pz -0.0068 -0.0249 -0.0391 -0.0124 -0.7018 0.2729 0.4311 25 Cl :pz 0.0039 0.0159 0.0255 0.0130 0.0101 0.3998 -0.2687 26 Cl :pz 0.0041 0.0157 0.0255 -0.0176 -0.0425 -0.6553 0.4880 27 Cl :pz 0.0015 0.0057 0.0082 0.0030 0.0158 0.5686 -0.3079 28 Cl :dxx -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427 29 Cl :dyy -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427 30 Cl :dzz -0.0006 -0.0002 -0.0010 0.0016 0.0151 0.0170 0.0808 31 Cl :dxx -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517 32 Cl :dyy -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517 33 Cl :dzz -0.0000 0.0050 0.0055 -0.0004 -0.0109 -0.0106 0.2473 34 Cl :dxx -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633 35 Cl :dyy -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633 36 Cl :dzz -0.0001 0.0009 0.0002 0.0035 0.0284 0.0881 0.7952 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622 42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0006 0.0889 -0.0586 43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145 44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0024 -0.0030 0.0291 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285 46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0007 0.0030 0.0044 0.0160 Orbital 8 9 10 11 12 13 14 1 H :s 0.0360 0.1887 0.0000 -0.1527 0.9480 -0.0772 -2.4111 2 H :s 0.1362 0.0455 -0.0000 -0.1636 -0.0153 0.0038 -1.4653 3 H :s -1.1726 -0.1177 -0.0000 1.4409 0.0903 0.1020 6.9149 4 H :s 1.2488 -1.9558 -0.0000 -0.6345 1.4000 -0.9993 -0.0825 5 H :pz -0.0032 -0.1546 0.0000 -0.4448 0.7301 -0.2193 0.2532 6 H :pz 0.0000 0.5671 -0.0000 1.6011 -2.7216 0.8142 -0.9812 7 H :pz -0.1154 -0.5202 0.0000 -0.9619 2.6154 -0.6639 1.1665 8 H :dxx 0.0041 -0.0011 0.0013 -0.0051 0.0120 0.0002 -0.0264 9 H :dyy 0.0041 -0.0011 -0.0013 -0.0051 0.0120 0.0002 -0.0264 10 H :dzz 0.0064 -0.0004 0.0000 -0.0081 0.0011 -0.0014 -0.0343 11 H :dxx 0.0718 0.0126 -0.0079 -0.0876 0.0445 -0.0060 -0.5573 12 H :dyy 0.0718 0.0126 0.0079 -0.0876 0.0445 -0.0060 -0.5573 13 H :dzz 0.0535 -0.0401 -0.0000 -0.0424 0.1446 -0.0113 -0.4757 14 H :fxxz -0.0011 -0.0571 0.0002 -0.1638 0.2670 -0.0764 0.0859 15 H :fyyz -0.0011 -0.0571 -0.0002 -0.1638 0.2670 -0.0764 0.0859 16 H :fzzz -0.0005 -0.0605 0.0000 -0.1631 0.2751 -0.0838 0.0983 17 Cl :s -0.0114 0.0059 0.0000 -0.0022 0.0066 0.0311 -0.0022 18 Cl :s -0.1920 0.1019 0.0000 -0.0375 0.1215 0.5963 -0.0425 19 Cl :s -0.2322 0.1258 0.0000 -0.0591 0.4371 2.2710 -0.1466 20 Cl :s 3.8916 -2.3225 -0.0000 0.8141 -2.0149 -11.9730 1.0593 21 Cl :s -1.7735 -0.0079 0.0000 -0.7613 4.4061 12.7427 -1.1046 22 Cl :s -10.3581 8.7674 0.0000 -1.0930 -2.6411 17.4014 -2.0367 23 Cl :pz 0.3786 1.0309 -0.0000 -0.5184 -0.3781 -0.2342 -0.9691 24 Cl :pz 1.4636 4.0066 -0.0000 -1.9103 -0.8830 -0.7524 -3.0331 25 Cl :pz -1.8401 -4.5314 0.0000 2.3050 2.8649 1.3074 5.3837 26 Cl :pz 3.2401 7.3161 0.0000 -3.8055 -6.0714 -2.4709 -9.6690 27 Cl :pz -0.9856 -3.8970 0.0000 1.1650 2.2137 -0.3362 2.2245 28 Cl :dxx 0.1146 -0.0471 -0.0685 0.0706 -0.0315 -0.3213 0.0459 29 Cl :dyy 0.1146 -0.0471 0.0685 0.0706 -0.0315 -0.3213 0.0459 30 Cl :dzz 0.1029 -0.0908 0.0000 -0.0766 -0.1052 -0.2571 -0.0205 31 Cl :dxx 0.5179 -0.3314 -0.0532 0.0928 -0.2551 -1.6121 0.0973 32 Cl :dyy 0.5179 -0.3314 0.0532 0.0928 -0.2551 -1.6121 0.0973 33 Cl :dzz 0.5206 -0.2798 -0.0000 0.1652 -0.3027 -1.6623 0.2423 34 Cl :dxx 1.7729 -1.3283 -0.4865 0.4860 0.1462 -4.0651 0.3966 35 Cl :dyy 1.7729 -1.3283 0.4865 0.4860 0.1462 -4.0651 0.3966 36 Cl :dzz 1.7964 -1.1531 -0.0000 -0.1544 -1.1162 -3.7769 -0.1120 37 Cl :fxxz -0.0131 -0.0214 -0.0001 0.0069 0.0390 0.0083 0.0456 38 Cl :fyyz -0.0131 -0.0214 0.0001 0.0069 0.0390 0.0083 0.0456 39 Cl :fzzz -0.0072 -0.0079 -0.0000 0.0054 0.0186 0.0108 0.0257 40 Cl :fxxz -0.4211 -0.9468 0.0033 0.5007 0.7938 0.3349 1.2512 41 Cl :fyyz -0.4211 -0.9468 -0.0033 0.5007 0.7938 0.3349 1.2512 42 Cl :fzzz -0.4425 -1.0010 0.0000 0.5062 0.8718 0.3236 1.4561 43 Cl :g500 0.0303 -0.0132 0.0084 0.0080 -0.0191 -0.0867 0.0146 44 Cl :g500 0.0606 -0.0263 -0.0000 0.0160 -0.0382 -0.1734 0.0292 45 Cl :g500 0.0591 -0.0415 0.0071 0.0148 -0.0178 -0.1643 0.0111 46 Cl :g500 0.0303 -0.0132 -0.0084 0.0080 -0.0191 -0.0867 0.0146 47 Cl :g500 0.0591 -0.0415 -0.0071 0.0148 -0.0178 -0.1643 0.0111 48 Cl :g500 0.0295 -0.0254 0.0000 -0.0024 -0.0045 -0.0777 -0.0099 Orbital 15 1 H :s 0.6804 2 H :s 0.7026 3 H :s -3.4789 4 H :s 0.6716 5 H :pz -0.5823 6 H :pz 2.2395 7 H :pz -1.5597 10 H :dzz 0.0107 11 H :dxx 0.2036 12 H :dyy 0.2036 13 H :dzz 0.3482 14 H :fxxz -0.2094 15 H :fyyz -0.2094 16 H :fzzz -0.2112 18 Cl :s -0.1179 19 Cl :s -0.4818 20 Cl :s 3.2146 21 Cl :s -3.3307 22 Cl :s -4.4585 23 Cl :pz -3.2937 24 Cl :pz -10.7571 25 Cl :pz 15.5375 26 Cl :pz -25.4508 27 Cl :pz 4.7266 28 Cl :dxx -0.0276 29 Cl :dyy -0.0276 30 Cl :dzz 0.2412 31 Cl :dxx 0.5698 32 Cl :dyy 0.5698 33 Cl :dzz 0.2412 34 Cl :dxx 1.1285 35 Cl :dyy 1.1285 36 Cl :dzz 1.2779 37 Cl :fxxz 0.0711 38 Cl :fyyz 0.0711 39 Cl :fzzz 0.0459 40 Cl :fxxz 3.3582 41 Cl :fyyz 3.3582 42 Cl :fzzz 3.5099 44 Cl :g500 -0.0120 45 Cl :g500 0.0691 47 Cl :g500 0.0691 48 Cl :g500 0.0654 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698 2 H :px 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664 3 H :px 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640 4 H :dxz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192 5 H :dxz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585 6 H :fxxx -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808 7 H :fxyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808 8 H :fxzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743 9 Cl :px 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624 10 Cl :px 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862 11 Cl :px -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579 12 Cl :px -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389 13 Cl :px -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869 14 Cl :dxz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326 15 Cl :dxz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107 16 Cl :dxz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844 17 Cl :fxxx 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093 18 Cl :fxyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093 19 Cl :fxzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217 20 Cl :fxxx 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677 21 Cl :fxyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677 22 Cl :fxzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695 23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425 24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425 25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.5417 -2.1816 -0.0165 0.3476 2 H :px -0.0000 2.0760 8.3094 0.0462 -1.3351 3 H :px 0.0000 -0.8396 -1.6657 -0.0721 0.8137 4 H :dxz 0.0000 -0.0264 0.0067 0.0087 -0.1318 5 H :dxz -0.0000 0.2057 -0.0735 -0.0965 1.1879 6 H :fxxx -0.0007 -0.2003 -0.8300 -0.0074 0.1312 7 H :fxyy 0.0021 -0.2003 -0.8300 -0.0074 0.1312 8 H :fxzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179 9 Cl :px 0.0000 -0.2453 -0.3024 1.0283 -0.3438 10 Cl :px 0.0000 -0.8505 -0.9766 4.7387 -1.0233 11 Cl :px -0.0000 1.2096 1.3694 -11.5018 0.7363 12 Cl :px -0.0000 -2.0934 -2.0925 30.9267 0.4524 13 Cl :px -0.0000 0.5682 0.6264 -2.7540 0.1462 14 Cl :dxz 0.0000 0.5858 0.0821 0.0150 -0.0702 15 Cl :dxz -0.0000 -0.9948 -0.1003 -0.0507 0.2620 16 Cl :dxz 0.0000 -0.7848 -0.1741 -0.0775 0.6831 17 Cl :fxxx 0.0216 0.0156 -0.0005 -0.1835 -0.0194 18 Cl :fxyy -0.0648 0.0156 -0.0005 -0.1835 -0.0194 19 Cl :fxzz 0.0000 -0.0309 0.0227 -0.1835 0.0068 20 Cl :fxxx -0.2167 0.1669 0.3399 -4.2286 0.0559 21 Cl :fxyy 0.6501 0.1669 0.3399 -4.2286 0.0559 22 Cl :fxzz -0.0000 0.7698 0.0871 -4.1567 -0.5053 23 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222 24 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222 25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698 2 H :py 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664 3 H :py 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640 4 H :dyz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192 5 H :dyz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585 6 H :fxxy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808 7 H :fyyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808 8 H :fyzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743 9 Cl :py 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624 10 Cl :py 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862 11 Cl :py -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579 12 Cl :py -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389 13 Cl :py -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869 14 Cl :dyz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326 15 Cl :dyz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107 16 Cl :dyz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844 17 Cl :fxxy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093 18 Cl :fyyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093 19 Cl :fyzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217 20 Cl :fxxy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677 21 Cl :fyyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677 22 Cl :fyzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695 23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425 24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425 25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.5417 -2.1816 -0.0165 0.3476 2 H :py -0.0000 2.0760 8.3094 0.0462 -1.3351 3 H :py 0.0000 -0.8396 -1.6657 -0.0721 0.8137 4 H :dyz 0.0000 -0.0264 0.0067 0.0087 -0.1318 5 H :dyz -0.0000 0.2057 -0.0735 -0.0965 1.1879 6 H :fxxy 0.0021 -0.2003 -0.8300 -0.0074 0.1312 7 H :fyyy -0.0007 -0.2003 -0.8300 -0.0074 0.1312 8 H :fyzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179 9 Cl :py 0.0000 -0.2453 -0.3024 1.0283 -0.3438 10 Cl :py 0.0000 -0.8505 -0.9766 4.7387 -1.0233 11 Cl :py -0.0000 1.2096 1.3694 -11.5018 0.7363 12 Cl :py -0.0000 -2.0934 -2.0925 30.9267 0.4524 13 Cl :py -0.0000 0.5682 0.6264 -2.7540 0.1462 14 Cl :dyz 0.0000 0.5858 0.0821 0.0150 -0.0702 15 Cl :dyz -0.0000 -0.9948 -0.1003 -0.0507 0.2620 16 Cl :dyz 0.0000 -0.7848 -0.1741 -0.0775 0.6831 17 Cl :fxxy -0.0648 0.0156 -0.0005 -0.1835 -0.0194 18 Cl :fyyy 0.0216 0.0156 -0.0005 -0.1835 -0.0194 19 Cl :fyzz 0.0000 -0.0309 0.0227 -0.1835 0.0068 20 Cl :fxxy 0.6501 0.1669 0.3399 -4.2286 0.0559 21 Cl :fyyy -0.2167 0.1669 0.3399 -4.2286 0.0559 22 Cl :fyzz -0.0000 0.7698 0.0871 -4.1567 -0.5053 23 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222 24 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222 25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0026 -0.0161 0.0351 -0.1380 -0.0020 -0.0000 0.0003 2 H :dxy 0.0158 0.1056 -0.2326 1.0532 -0.1174 0.0000 0.0430 3 H :fxyz -0.0003 -0.0015 -0.0077 -0.0092 0.0920 0.0000 -0.0052 4 Cl :dxy 0.1370 -0.9023 -0.1954 0.0888 -0.0640 0.0000 -0.3775 5 Cl :dxy 0.1063 1.5710 0.3533 -0.1584 -0.3428 -0.0000 -2.4469 6 Cl :dxy 0.9729 0.9831 0.2481 -0.1960 -0.0750 0.0000 -0.6151 7 Cl :fxyz 0.0002 0.0222 -0.0997 -0.0061 -0.0608 0.0000 0.0501 8 Cl :fxyz -0.0065 -0.1853 0.9840 0.3645 0.0233 -0.0000 -0.0199 9 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 -0.2887 0.4406 10 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 0.2887 0.4406 11 Cl :g500 -0.0142 -0.2919 -0.0714 0.0657 0.7004 0.0000 0.3310 Orbital 8 9 10 1 H :dxy -0.0025 0.0217 -1.2295 2 H :dxy -0.0953 0.0340 0.6216 3 H :fxyz 0.0520 0.9998 0.0282 4 Cl :dxy 0.0179 0.0228 0.0125 5 Cl :dxy 0.0662 -0.0539 -0.0583 6 Cl :dxy 0.0310 -0.0491 -0.0578 7 Cl :fxyz 1.2613 -0.1155 -0.0485 8 Cl :fxyz -0.7049 0.1528 0.0844 9 Cl :g500 -0.0183 0.0236 0.0157 10 Cl :g500 -0.0183 0.0236 0.0157 11 Cl :g500 0.0168 -0.0893 -0.0230 Total CPU time used in SIRIUS : 1.83 seconds Total wall time used in SIRIUS : 0.53 seconds Date and time (Linux) : Wed Jan 22 19:39:00 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.3910970567756635 Iter. 1: Coupled cluster CC2 energy : -460.3910497220451248 Iter. 2: Coupled cluster CC2 energy : -460.3929412613501881 Iter. 3: Coupled cluster CC2 energy : -460.3932009149924056 Iter. 4: Coupled cluster CC2 energy : -460.3931571286975100 Iter. 5: Coupled cluster CC2 energy : -460.3931540784295748 Iter. 6: Coupled cluster CC2 energy : -460.3931575954037498 Iter. 7: Coupled cluster CC2 energy : -460.3931577210998398 Iter. 8: Coupled cluster CC2 energy : -460.3931575906065632 Iter. 9: Coupled cluster CC2 energy : -460.3931576028720656 Iter. 10: Coupled cluster CC2 energy : -460.3931576000263703 CC2 energy converged to within 0.10D-07 is -460.393157600026 Final 2-norm of the CC vector function: 2.35595906D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0290905370 Total MP2 energy: -460.3910970568 Total CC2 energy: -460.3931576000 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.174 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3228107362 8.7841269695 2 0.4924816877 13.4011084203 3 0.5135572108 13.9746025778 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.070346863839973 @@ 1 2 -459.900675912330826 @@ 1 3 -459.879600389191808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7094 % Double Excitation Contribution : 3.2906 % ||T1||/||T2|| : 5.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.947870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.070412 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4367 % Double Excitation Contribution : 3.5633 % ||T1||/||T2|| : 5.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.672779 | | 3 3 | 1 2 | 285 | | -0.672772 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.060240 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.060234 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047017 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1769 % Double Excitation Contribution : 3.8231 % ||T1||/||T2|| : 5.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.776552 | | 1 1 | 3 5 | 175 | | 0.320409 | | 2 2 | 1 2 | 239 | | -0.294064 | | 3 3 | 1 2 | 285 | | -0.294068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.045321 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054822 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044892 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.044894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.039106 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.174 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1519650359 4.1351789786 2 0.4604971440 12.5307647139 3 0.4792551435 13.0411958443 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.241192564116204 @@ 1 2 -459.932660455993528 @@ 1 3 -459.913902456529343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5175 % Double Excitation Contribution (+/-): 0.1276 % / 0.3549 % ||T1||/||T2|| : 14.3615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.952809 | | 1 1 | 2 5 | 174 | | 0.234246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9496 % Double Excitation Contribution (+/-): 0.4029 % / 0.6474 % ||T1||/||T2|| : 9.7059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.664075 | | 3 3 | 1 2 | 285 | | 0.664078 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.021925 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029512 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.021925 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.029513 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7792 % Double Excitation Contribution (+/-): 0.3661 % / 0.8547 % ||T1||/||T2|| : 8.9953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670036 | | 3 3 | 1 2 | 285 | | -0.670036 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.023953 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029442 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.023958 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029448 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022098 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1520190454 4.1366486507 2 0.4224149251 11.4944948223 3 0.4591962973 12.4953668726 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.241138554659187 @@ 2 2 -459.970742674947928 @@ 2 3 -459.933961302763123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4743 % Double Excitation Contribution : 5.5257 % ||T1||/||T2|| : 4.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.951493 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149475 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.057603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194396 Printed all double excitations greater than 0.047014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9579 % Double Excitation Contribution : 5.0421 % ||T1||/||T2|| : 4.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.920184 | | 1 2 | 3 2 | 161 | | 0.249354 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056415 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120670 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.078994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2376 % Double Excitation Contribution : 4.7624 % ||T1||/||T2|| : 4.4719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.214709 | | 1 2 | 3 2 | 161 | | 0.941379 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.084565 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.072980 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071725 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.056483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043646 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1353230569 3.6823276938 2 0.4081649641 11.1067336587 3 0.4512019293 12.2778290534 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.257834543126307 @@ 2 2 -459.984992635942262 @@ 2 3 -459.941955670763718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6668 % Double Excitation Contribution (+/-): 0.2276 % / 1.1056 % ||T1||/||T2|| : 8.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.967071 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.062266 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.027084 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.025672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5497 % Double Excitation Contribution (+/-): 0.4481 % / 1.0021 % ||T1||/||T2|| : 8.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.889068 | | 1 2 | 3 2 | 161 | | 0.364700 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.026253 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.044604 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053772 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.026353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2488 % Double Excitation Contribution (+/-): 0.5738 % / 1.1774 % ||T1||/||T2|| : 7.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.319107 | | 1 2 | 3 2 | 161 | | 0.916267 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.035270 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.042491 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.031579 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.040132 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.041272 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.027338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026466 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1520190454 4.1366486507 2 0.4224149251 11.4944948223 3 0.4591962973 12.4953668726 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.241138554659187 @@ 3 2 -459.970742674947928 @@ 3 3 -459.933961302763180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4743 % Double Excitation Contribution : 5.5257 % ||T1||/||T2|| : 4.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.951493 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149475 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.057603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194396 Printed all double excitations greater than 0.047014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9579 % Double Excitation Contribution : 5.0421 % ||T1||/||T2|| : 4.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.920184 | | 1 3 | 3 2 | 183 | | 0.249354 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056415 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.078994 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2376 % Double Excitation Contribution : 4.7624 % ||T1||/||T2|| : 4.4719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.214709 | | 1 3 | 3 2 | 183 | | 0.941379 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.084565 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071725 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.056483 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.072980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043646 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1353230569 3.6823276938 2 0.4081649641 11.1067336587 3 0.4512019293 12.2778290534 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.257834543126364 @@ 3 2 -459.984992635942262 @@ 3 3 -459.941955670763775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6668 % Double Excitation Contribution (+/-): 0.2276 % / 1.1056 % ||T1||/||T2|| : 8.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.967071 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.025672 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.062266 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.027084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5497 % Double Excitation Contribution (+/-): 0.4481 % / 1.0021 % ||T1||/||T2|| : 8.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.889068 | | 1 3 | 3 2 | 183 | | 0.364700 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.026253 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.026353 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.044604 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2488 % Double Excitation Contribution (+/-): 0.5738 % / 1.1774 % ||T1||/||T2|| : 7.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.319107 | | 1 3 | 3 2 | 183 | | 0.916267 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.035270 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.042491 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.040132 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.041272 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.027338 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.031579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026466 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4924816820 13.4011082662 2 0.4945725490 13.4580036515 3 0.5489341369 14.9372577041 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.900675917992942 @@ 4 2 -459.898585050991585 @@ 4 3 -459.844223463166202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9441 % Double Excitation Contribution : 4.0559 % ||T1||/||T2|| : 4.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.671067 | | 3 2 | 1 2 | 79 | | 0.671044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060078 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050268 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.043532 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.060081 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043532 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195902 Printed all double excitations greater than 0.040278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0654 % Double Excitation Contribution : 3.9346 % ||T1||/||T2|| : 4.9412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.664330 | | 3 2 | 1 2 | 79 | | 0.664333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060114 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041101 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041100 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.060113 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041100 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4241 % Double Excitation Contribution : 3.5759 % ||T1||/||T2|| : 5.1928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.655267 | | 3 2 | 2 2 | 80 | | -0.655343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.051417 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.051410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037820 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4792557974 13.0412136389 2 0.4961371638 13.5005789850 3 0.5285796441 14.3833837814 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.913901802590772 @@ 4 2 -459.897020436224693 @@ 4 3 -459.864577955917696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7793 % Double Excitation Contribution (+/-): 0.3661 % / 0.8547 % ||T1||/||T2|| : 8.9954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.670035 | | 3 2 | 1 2 | 79 | | 0.670040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.023955 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029444 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.023956 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6223 % Double Excitation Contribution (+/-): 0.3912 % / 0.9866 % ||T1||/||T2|| : 8.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.675957 | | 3 2 | 1 2 | 79 | | -0.675957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.024824 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030556 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024364 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.024825 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030558 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9608 % Double Excitation Contribution (+/-): 0.3041 % / 0.7351 % ||T1||/||T2|| : 9.7585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.653224 | | 3 2 | 2 2 | 80 | | 0.653286 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.023712 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.023706 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.023714 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.023708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020388 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.3931576000263703 Iter. 1: Coupled cluster CCSD energy : -460.4019135897561341 Iter. 2: Coupled cluster CCSD energy : -460.4091344137893884 Iter. 3: Coupled cluster CCSD energy : -460.4089816414364691 Iter. 4: Coupled cluster CCSD energy : -460.4089935324793714 Iter. 5: Coupled cluster CCSD energy : -460.4090244135920784 Iter. 6: Coupled cluster CCSD energy : -460.4090302471051928 Iter. 7: Coupled cluster CCSD energy : -460.4090288800554731 Iter. 8: Coupled cluster CCSD energy : -460.4090299420936958 Iter. 9: Coupled cluster CCSD energy : -460.4090298354658444 Iter. 10: Coupled cluster CCSD energy : -460.4090297746915326 Iter. 11: Coupled cluster CCSD energy : -460.4090297780100514 CCSD energy converged to within 0.10D-07 is -460.409029778010 Final 2-norm of the CC vector function: 1.17083795D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0290905370 Total RSTAR energy: -460.3931576000 Total CCSD energy: -460.4090297780 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3205965139 8.7238749162 2 0.4908453518 13.3565814543 3 0.5088664084 13.8469593503 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.088433264104879 @@ 1 2 -459.918184426252765 @@ 1 3 -459.900163369619520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5984 % Double Excitation Contribution : 6.4016 % ||T1||/||T2|| : 3.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.926534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.147059 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.069893 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.061673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.193493 Printed all double excitations greater than 0.050603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3259 % Double Excitation Contribution : 4.6741 % ||T1||/||T2|| : 4.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670236 | | 3 3 | 1 2 | 285 | | -0.670236 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065192 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065192 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.049331 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.049331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1011 % Double Excitation Contribution : 9.8989 % ||T1||/||T2|| : 3.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.799401 | | 1 1 | 3 5 | 175 | | 0.294967 | | 2 2 | 1 2 | 239 | | -0.199007 | | 3 3 | 1 2 | 285 | | -0.199007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.159182 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.129259 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.099791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.189843 Printed all double excitations greater than 0.062925 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1522816552 4.1437946288 2 0.4594141960 12.5012961976 3 0.4780894898 13.0094767943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.256748122771796 @@ 1 2 -459.949615582057788 @@ 1 3 -459.930940288188822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3722 % Double Excitation Contribution (+/-): 0.1318 % / 0.4959 % ||T1||/||T2|| : 12.5816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.951648 | | 1 1 | 2 5 | 174 | | 0.235898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016049 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015919 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.015857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7965 % Double Excitation Contribution (+/-): 0.3492 % / 0.8543 % ||T1||/||T2|| : 9.0605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.661843 | | 3 3 | 1 2 | 285 | | 0.661843 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033694 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033694 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6248 % Double Excitation Contribution (+/-): 0.2654 % / 1.1098 % ||T1||/||T2|| : 8.4686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670628 | | 3 3 | 1 2 | 285 | | -0.670628 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033865 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.033865 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442899873 3.9263302825 2 0.4229960182 11.5103071709 3 0.4625323294 12.5861449245 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.264739790693341 @@ 2 2 -459.986033759796442 @@ 2 3 -459.946497448622949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1624 % Double Excitation Contribution : 10.8376 % ||T1||/||T2|| : 2.8683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.921239 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.242692 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.083741 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.067126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.188852 Printed all double excitations greater than 0.065841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5174 % Double Excitation Contribution : 6.4826 % ||T1||/||T2|| : 3.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.877038 | | 1 2 | 3 2 | 161 | | 0.341682 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.064146 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.052732 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.125262 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.073075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.193409 Printed all double excitations greater than 0.050922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5245 % Double Excitation Contribution : 5.4755 % ||T1||/||T2|| : 4.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.290768 | | 1 2 | 3 2 | 161 | | 0.908024 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.081044 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.070040 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.084870 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.049498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046799 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1307126421 3.5568719255 2 0.4072038287 11.0805798338 3 0.4553700358 12.3912490031 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.278317135900750 @@ 2 2 -460.001825949335853 @@ 2 3 -459.953659742164348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5338 % Double Excitation Contribution (+/-): 0.1523 % / 2.3139 % ||T1||/||T2|| : 6.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.958902 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.108721 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.042158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0918 % Double Excitation Contribution (+/-): 0.3411 % / 1.5671 % ||T1||/||T2|| : 7.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.851678 | | 1 2 | 3 2 | 161 | | 0.432610 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.049503 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034747 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.062834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2992 % Double Excitation Contribution (+/-): 0.3717 % / 1.3291 % ||T1||/||T2|| : 7.6023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.369852 | | 1 2 | 3 2 | 161 | | 0.883603 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.040767 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.030400 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.032105 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.047744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026083 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442899873 3.9263302825 2 0.4229960182 11.5103071709 3 0.4625323294 12.5861449245 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.264739790693568 @@ 3 2 -459.986033759796726 @@ 3 3 -459.946497448623177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1624 % Double Excitation Contribution : 10.8376 % ||T1||/||T2|| : 2.8683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.921239 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.242692 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.083741 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.067126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.188852 Printed all double excitations greater than 0.065841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5174 % Double Excitation Contribution : 6.4826 % ||T1||/||T2|| : 3.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.877038 | | 1 3 | 3 2 | 183 | | 0.341682 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.073075 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.064146 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.052732 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.125262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.193409 Printed all double excitations greater than 0.050922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5245 % Double Excitation Contribution : 5.4755 % ||T1||/||T2|| : 4.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.290768 | | 1 3 | 3 2 | 183 | | 0.908024 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.081044 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.084870 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.049498 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.070040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046799 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1307126421 3.5568719255 2 0.4072038287 11.0805798338 3 0.4553700358 12.3912490031 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.278317135901034 @@ 3 2 -460.001825949336137 @@ 3 3 -459.953659742164575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5338 % Double Excitation Contribution (+/-): 0.1523 % / 2.3139 % ||T1||/||T2|| : 6.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.958902 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.108721 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.042158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0918 % Double Excitation Contribution (+/-): 0.3411 % / 1.5671 % ||T1||/||T2|| : 7.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.851678 | | 1 3 | 3 2 | 183 | | 0.432610 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.049503 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034747 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.062834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2992 % Double Excitation Contribution (+/-): 0.3717 % / 1.3291 % ||T1||/||T2|| : 7.6023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.369852 | | 1 3 | 3 2 | 183 | | 0.883603 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.040767 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.032105 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.047744 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.030400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026083 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4908453205 13.3565806036 2 0.4927415671 13.4081800992 3 0.5456443481 14.8477379974 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.918184457518691 @@ 4 2 -459.916288210887956 @@ 4 3 -459.863385429938774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7945 % Double Excitation Contribution : 5.2055 % ||T1||/||T2|| : 4.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.668365 | | 3 2 | 1 2 | 79 | | 0.668366 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065009 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.054432 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065009 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.054432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9528 % Double Excitation Contribution : 5.0472 % ||T1||/||T2|| : 4.3374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.661802 | | 3 2 | 1 2 | 79 | | 0.661802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065231 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1938 % Double Excitation Contribution : 4.8062 % ||T1||/||T2|| : 4.4504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.648870 | | 3 2 | 2 2 | 80 | | -0.648886 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.046455 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.046453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043846 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4780904850 13.0095038736 2 0.4941769459 13.4472387428 3 0.5258598473 14.3093743466 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.930939293042115 @@ 4 2 -459.914852832102440 @@ 4 3 -459.883169930668373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6249 % Double Excitation Contribution (+/-): 0.2653 % / 1.1097 % ||T1||/||T2|| : 8.4690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.670641 | | 3 2 | 1 2 | 79 | | 0.670641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033866 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4440 % Double Excitation Contribution (+/-): 0.2715 % / 1.2846 % ||T1||/||T2|| : 7.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.677944 | | 3 2 | 1 2 | 79 | | -0.677943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033906 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.026291 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033906 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.026291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6950 % Double Excitation Contribution (+/-): 0.2076 % / 1.0974 % ||T1||/||T2|| : 8.6965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.650632 | | 3 2 | 2 2 | 80 | | 0.650633 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005018 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | -0.005846 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004802 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005018 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | 0.005846 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004802 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004654 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005364 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009718 | | 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006597 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005895 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016355 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007949 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005774 | | 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | -0.007239 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.018531 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004657 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007485 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.015555 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005895 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016355 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005774 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007949 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007485 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004654 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005364 | | 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | 0.007239 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.018531 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.015555 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004657 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009718 | | 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006597 | | 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | 0.004676 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005058 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.019513 | | 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | 0.006424 | | 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | -0.004676 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005850 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005381 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.019513 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006308 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005850 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005381 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.005430 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.005430 | | 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | 0.006424 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005058 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | -0.005424 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017757 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.022633 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005307 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008567 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006076 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008783 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.006185 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004995 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004773 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.014182 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006902 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017389 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008213 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005511 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.005674 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005869 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005709 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007323 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006279 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006145 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010828 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005782 | | 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005650 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011276 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006781 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007684 | | 2 1 3 1 | 21 39 2 4 | 145 168 | (-) 74423 | 0.004768 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | -0.005424 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005869 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006902 | | 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005650 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017757 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.022633 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005307 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008567 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006076 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008783 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.006185 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004995 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008213 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005511 | | 4 3 1 3 | 8 4 1 1 | 8 265 | (-) 88545 | -0.004768 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004773 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.014182 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005709 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011276 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.005674 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007323 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006279 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006145 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010828 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005782 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006781 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007684 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.004569 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4090297780100514 Iter. 1: Coupled cluster CC3 energy : -460.4218393375446681 Iter. 2: Coupled cluster CC3 energy : -460.4222721818870241 Iter. 3: Coupled cluster CC3 energy : -460.4227555738282263 Iter. 4: Coupled cluster CC3 energy : -460.4228015386026414 Iter. 5: Coupled cluster CC3 energy : -460.4227883948966564 Iter. 6: Coupled cluster CC3 energy : -460.4227893155149900 Iter. 7: Coupled cluster CC3 energy : -460.4227903666263728 Iter. 8: Coupled cluster CC3 energy : -460.4227899860125035 Iter. 9: Coupled cluster CC3 energy : -460.4227899164578162 Iter. 10: Coupled cluster CC3 energy : -460.4227898898967055 Iter. 11: Coupled cluster CC3 energy : -460.4227898847715323 CC3 energy converged to within 0.10D-07 is -460.422789884772 Final 2-norm of the CC vector function: 4.14352581D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0290905370 Total RSTAR energy: -460.4090297780 Total CC3 energy: -460.4227898848 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.508866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138723556 8.5409012609 2 0.4867635820 13.2455108506 3 0.4879798025 13.2786058920 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.108917529181326 @@ 1 2 -459.936026302721757 @@ 1 3 -459.934810082289175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7709 % Double Excitation Contribution : 8.2291 % ||T1||/||T2|| : 3.3395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.921133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180645 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085184 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.191594 Printed all double excitations greater than 0.057373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5795 % Double Excitation Contribution : 51.4205 % ||T1||/||T2|| : 0.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 130 | | -0.360340 | | 1 1 | 1 5 | 173 | | -0.207339 | | 1 1 | 2 5 | 174 | | 0.479145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.420480 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224361 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.266014 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.266014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8781 Printed all single excitations greater than 0.139398 Printed all double excitations greater than 0.143416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0109 % Double Excitation Contribution : 6.9891 % ||T1||/||T2|| : 3.6480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.662469 | | 3 3 | 1 2 | 285 | | -0.662469 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.084967 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.084967 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057059 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.192884 Printed all double excitations greater than 0.052874 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= 0.487980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313976 8.543728 2 0.487270 13.259289 3 0.488018 13.279638 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.934772148987918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7851 % Double Excitation Contribution : 8.2149 % ||T1||/||T2|| : 3.3426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.921166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180412 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085078 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1215 % Double Excitation Contribution : 50.8785 % ||T1||/||T2|| : 0.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 130 | | -0.359223 | | 1 1 | 1 5 | 173 | | -0.207198 | | 1 1 | 2 5 | 174 | | 0.484838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.419218 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224731 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.262799 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.262799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8783 Printed all single excitations greater than 0.140174 Printed all double excitations greater than 0.142658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1453 % Double Excitation Contribution : 6.8547 % ||T1||/||T2|| : 3.6863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.662821 | | 3 3 | 1 2 | 285 | | -0.662821 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.084877 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.084877 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.056946 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.193024 Printed all double excitations greater than 0.052363 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= 0.487270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313979 8.543810 2 0.487284 13.259666 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.935506094224479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7853 % Double Excitation Contribution : 8.2147 % ||T1||/||T2|| : 3.3427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.921167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180408 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085077 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1232 % Double Excitation Contribution : 50.8768 % ||T1||/||T2|| : 0.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 130 | | -0.359240 | | 1 1 | 1 5 | 173 | | -0.207188 | | 1 1 | 2 5 | 174 | | 0.484842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.419233 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224730 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.262777 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.262777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8783 Printed all single excitations greater than 0.140176 Printed all double excitations greater than 0.142656 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314778 8.565551 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314775 8.565474 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.108014485372337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8998 % Double Excitation Contribution : 8.1002 % ||T1||/||T2|| : 3.3683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.921417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.178440 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.084200 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056922 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.478089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1547248402 4.2102770745 2 0.4581359897 12.4665144372 3 0.4761209220 12.9559093397 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.268065044535149 @@ 1 2 -459.964653895031972 @@ 1 3 -459.946668962742592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2671 % Double Excitation Contribution (+/-): 0.1561 % / 0.5768 % ||T1||/||T2|| : 11.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.951703 | | 1 1 | 2 5 | 174 | | 0.234802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018320 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017734 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3410 % Double Excitation Contribution (+/-): 0.4947 % / 1.1643 % ||T1||/||T2|| : 7.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.659867 | | 3 3 | 1 2 | 285 | | 0.659867 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043310 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043310 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0924 % Double Excitation Contribution (+/-): 0.3750 % / 1.5326 % ||T1||/||T2|| : 7.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.668647 | | 3 3 | 1 2 | 285 | | -0.668647 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.044387 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.044387 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.041946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027623 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= 0.476121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154725 4.210276 2 0.458131 12.466387 3 0.476116 12.955772 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.946674018808721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2671 % Double Excitation Contribution (+/-): 0.1561 % / 0.5768 % ||T1||/||T2|| : 11.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.951703 | | 1 1 | 2 5 | 174 | | 0.234802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018320 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017734 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3410 % Double Excitation Contribution (+/-): 0.4947 % / 1.1643 % ||T1||/||T2|| : 7.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.659867 | | 3 3 | 1 2 | 285 | | 0.659867 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043310 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043310 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0924 % Double Excitation Contribution (+/-): 0.3750 % / 1.5326 % ||T1||/||T2|| : 7.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.668647 | | 3 3 | 1 2 | 285 | | -0.668647 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.044387 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.044387 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.041946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027623 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= 0.458131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154738 4.210636 2 0.458137 12.466542 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.964652868871667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2677 % Double Excitation Contribution (+/-): 0.1559 % / 0.5763 % ||T1||/||T2|| : 11.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.951706 | | 1 1 | 2 5 | 174 | | 0.234812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018302 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017722 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3450 % Double Excitation Contribution (+/-): 0.4932 % / 1.1618 % ||T1||/||T2|| : 7.7087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.659874 | | 3 3 | 1 2 | 285 | | 0.659874 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043236 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043236 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025729 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154946 4.216303 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154946 4.216302 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 -460.267843620834924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2786 % Double Excitation Contribution (+/-): 0.1531 % / 0.5683 % ||T1||/||T2|| : 11.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.951706 | | 1 1 | 2 5 | 174 | | 0.234937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018007 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017533 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.462532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1345630378 3.6616465216 2 0.4182703319 11.3817147057 3 0.4583466212 12.4722460107 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.288226846987754 @@ 2 2 -460.004519552843533 @@ 2 3 -459.964443263576243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1758 % Double Excitation Contribution : 14.8242 % ||T1||/||T2|| : 2.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.899100 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.298045 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184581 Printed all double excitations greater than 0.077004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2995 % Double Excitation Contribution : 9.7005 % ||T1||/||T2|| : 3.0510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.868411 | | 1 2 | 3 2 | 161 | | 0.304148 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.102491 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.171783 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190052 Printed all double excitations greater than 0.062291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3497 % Double Excitation Contribution : 7.6503 % ||T1||/||T2|| : 3.4744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.248917 | | 1 2 | 3 2 | 161 | | 0.912522 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.109779 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084170 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.110056 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192198 Printed all double excitations greater than 0.055318 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= 0.458347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134585 3.662231 2 0.418276 11.381880 3 0.458353 12.472409 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.964437287510236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1767 % Double Excitation Contribution : 14.8233 % ||T1||/||T2|| : 2.3971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.899111 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.298031 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184582 Printed all double excitations greater than 0.077002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3048 % Double Excitation Contribution : 9.6952 % ||T1||/||T2|| : 3.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.868434 | | 1 2 | 3 2 | 161 | | 0.304204 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.102504 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.171701 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190058 Printed all double excitations greater than 0.062274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3550 % Double Excitation Contribution : 7.6450 % ||T1||/||T2|| : 3.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.248957 | | 1 2 | 3 2 | 161 | | 0.912541 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.109722 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084136 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.109993 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192203 Printed all double excitations greater than 0.055299 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= 0.418276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134800 3.668107 2 0.418342 11.383666 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.004447854904072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2634 % Double Excitation Contribution : 14.7366 % ||T1||/||T2|| : 2.4054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.899607 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.296880 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.184676 Printed all double excitations greater than 0.076776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3843 % Double Excitation Contribution : 9.6157 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.868829 | | 1 2 | 3 2 | 161 | | 0.304638 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.101692 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.062234 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.170547 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.190141 Printed all double excitations greater than 0.062018 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136172 3.705418 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136166 3.705268 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.286623796167589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7343 % Double Excitation Contribution : 14.2657 % ||T1||/||T2|| : 2.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.902308 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.290583 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094657 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.075994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.185186 Printed all double excitations greater than 0.075540 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.455370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1238040073 3.3688784088 2 0.4024607315 10.9515135930 3 0.4515983315 12.2886157074 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.298985877491020 @@ 2 2 -460.020329153319722 @@ 2 3 -459.971191553259303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5686 % Double Excitation Contribution (+/-): 0.1885 % / 3.2429 % ||T1||/||T2|| : 5.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.953145 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.136205 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0248 % Double Excitation Contribution (+/-): 0.6248 % / 3.3504 % ||T1||/||T2|| : 4.9149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.846002 | | 1 2 | 3 2 | 161 | | 0.408630 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110525 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055978 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4297 % Double Excitation Contribution (+/-): 0.6194 % / 1.9509 % ||T1||/||T2|| : 6.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.354337 | | 1 2 | 3 2 | 161 | | 0.890498 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.032719 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.054431 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.036804 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.046373 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.062590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032064 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= 0.451598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123805 3.368908 2 0.402451 10.951239 3 0.451581 12.288139 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.971209077159415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5687 % Double Excitation Contribution (+/-): 0.1885 % / 3.2428 % ||T1||/||T2|| : 5.3050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.953149 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.136203 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0245 % Double Excitation Contribution (+/-): 0.6249 % / 3.3506 % ||T1||/||T2|| : 4.9147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.846063 | | 1 2 | 3 2 | 161 | | 0.408497 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110525 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055985 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4299 % Double Excitation Contribution (+/-): 0.6193 % / 1.9507 % ||T1||/||T2|| : 6.1571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.354174 | | 1 2 | 3 2 | 161 | | 0.890576 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.032720 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.054429 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.036807 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.046361 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.062573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032063 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= 0.402451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124022 3.374808 2 0.402588 10.954982 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= 0.402588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124022 3.374807 2 0.402589 10.954991 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.020201358406212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5961 % Double Excitation Contribution (+/-): 0.1874 % / 3.2165 % ||T1||/||T2|| : 5.3271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.953331 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.135461 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1226 % Double Excitation Contribution (+/-): 0.6119 % / 3.2655 % ||T1||/||T2|| : 4.9790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.846699 | | 1 2 | 3 2 | 161 | | 0.408911 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.108030 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055117 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039382 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125065 3.403185 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125064 3.403170 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.297725675267088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7152 % Double Excitation Contribution (+/-): 0.1823 % / 3.1025 % ||T1||/||T2|| : 5.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.954111 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.132233 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036248 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.462532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1345630378 3.6616465216 2 0.4182703319 11.3817147057 3 0.4583466212 12.4722460107 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.288226846988096 @@ 3 2 -460.004519552843647 @@ 3 3 -459.964443263576527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1758 % Double Excitation Contribution : 14.8242 % ||T1||/||T2|| : 2.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.899100 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.298045 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184581 Printed all double excitations greater than 0.077004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2995 % Double Excitation Contribution : 9.7005 % ||T1||/||T2|| : 3.0510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.868411 | | 1 3 | 3 2 | 183 | | 0.304148 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087901 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.102491 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.171783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190052 Printed all double excitations greater than 0.062291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3497 % Double Excitation Contribution : 7.6503 % ||T1||/||T2|| : 3.4744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.248917 | | 1 3 | 3 2 | 183 | | 0.912522 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.109779 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.110056 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062123 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192198 Printed all double excitations greater than 0.055318 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= 0.458347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134585 3.662231 2 0.418276 11.381880 3 0.458353 12.472409 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.964437287510634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1767 % Double Excitation Contribution : 14.8233 % ||T1||/||T2|| : 2.3971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.899111 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.298031 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184582 Printed all double excitations greater than 0.077002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3048 % Double Excitation Contribution : 9.6952 % ||T1||/||T2|| : 3.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.868434 | | 1 3 | 3 2 | 183 | | 0.304204 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087855 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.102504 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.171701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190058 Printed all double excitations greater than 0.062274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3550 % Double Excitation Contribution : 7.6450 % ||T1||/||T2|| : 3.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.248957 | | 1 3 | 3 2 | 183 | | 0.912541 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.109722 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.109993 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062093 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192203 Printed all double excitations greater than 0.055299 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= 0.418276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134800 3.668107 2 0.418342 11.383666 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.004447854904470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2634 % Double Excitation Contribution : 14.7366 % ||T1||/||T2|| : 2.4054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.899607 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.296880 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.184676 Printed all double excitations greater than 0.076776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3843 % Double Excitation Contribution : 9.6157 % ||T1||/||T2|| : 3.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.868829 | | 1 3 | 3 2 | 183 | | 0.304638 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087494 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.101692 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.062234 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.170547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.190141 Printed all double excitations greater than 0.062018 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136172 3.705418 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136166 3.705268 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.286623796167817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7343 % Double Excitation Contribution : 14.2657 % ||T1||/||T2|| : 2.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.902308 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.290583 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094657 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.075994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.185186 Printed all double excitations greater than 0.075540 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.455370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1238040073 3.3688784088 2 0.4024607315 10.9515135930 3 0.4515983315 12.2886157073 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.298985877491305 @@ 3 2 -460.020329153319949 @@ 3 3 -459.971191553259587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5686 % Double Excitation Contribution (+/-): 0.1885 % / 3.2429 % ||T1||/||T2|| : 5.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.953145 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.136205 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0248 % Double Excitation Contribution (+/-): 0.6248 % / 3.3504 % ||T1||/||T2|| : 4.9149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.846002 | | 1 3 | 3 2 | 183 | | 0.408630 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110525 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055978 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4297 % Double Excitation Contribution (+/-): 0.6194 % / 1.9509 % ||T1||/||T2|| : 6.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.354337 | | 1 3 | 3 2 | 183 | | 0.890498 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.032719 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.054431 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.046373 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.062590 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.036804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032064 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= 0.451598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123805 3.368908 2 0.402451 10.951239 3 0.451581 12.288139 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.971209077159699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5687 % Double Excitation Contribution (+/-): 0.1885 % / 3.2428 % ||T1||/||T2|| : 5.3050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.953149 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.136203 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0245 % Double Excitation Contribution (+/-): 0.6249 % / 3.3506 % ||T1||/||T2|| : 4.9147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.846063 | | 1 3 | 3 2 | 183 | | 0.408497 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110525 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055985 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4299 % Double Excitation Contribution (+/-): 0.6193 % / 1.9507 % ||T1||/||T2|| : 6.1571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.354174 | | 1 3 | 3 2 | 183 | | 0.890576 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.032720 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.054429 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.046361 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.062573 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.036807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032063 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= 0.402451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124022 3.374808 2 0.402588 10.954982 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= 0.402588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124022 3.374807 2 0.402589 10.954991 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.020201358406382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5961 % Double Excitation Contribution (+/-): 0.1874 % / 3.2165 % ||T1||/||T2|| : 5.3271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.953331 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.135461 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1226 % Double Excitation Contribution (+/-): 0.6119 % / 3.2655 % ||T1||/||T2|| : 4.9790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.846699 | | 1 3 | 3 2 | 183 | | 0.408911 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.108030 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055117 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039382 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125065 3.403185 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125064 3.403170 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.297725675267372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7152 % Double Excitation Contribution (+/-): 0.1823 % / 3.1025 % ||T1||/||T2|| : 5.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.954111 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.132233 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036248 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4879080248 13.2766527230 2 0.4899768592 13.3329485704 3 0.4983978376 13.5620950490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.934881859934762 @@ 4 2 -459.932813025544192 @@ 4 3 -459.924392047145886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2123 % Double Excitation Contribution : 8.7877 % ||T1||/||T2|| : 3.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.656387 | | 3 2 | 1 2 | 79 | | 0.656387 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.126789 | | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084344 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060721 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084344 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0633 % Double Excitation Contribution : 6.9367 % ||T1||/||T2|| : 3.6628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.653586 | | 3 2 | 1 2 | 79 | | 0.653586 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.086554 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.086554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.192939 Printed all double excitations greater than 0.052675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2786 % Double Excitation Contribution : 96.7214 % ||T1||/||T2|| : 0.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.068077 | | 2 3 | 2 2 | 126 | | 0.106114 | | 3 2 | 1 2 | 79 | | 0.068077 | | 3 2 | 2 2 | 80 | | 0.106114 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.912810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.036214 Printed all double excitations greater than 0.196694 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= 0.498398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487999 13.279134 2 0.490021 13.334138 3 0.501223 13.638964 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= 0.501223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487998 13.279103 2 0.490022 13.334171 3 0.501058 13.634485 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= 0.501058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487998 13.279105 2 0.490022 13.334169 3 0.501068 13.634746 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.921722182044050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9200 % Double Excitation Contribution : 8.0800 % ||T1||/||T2|| : 3.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.658525 | | 3 2 | 1 2 | 79 | | 0.658525 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.099322 | | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084374 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060677 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084374 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.191750 Printed all double excitations greater than 0.056851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1149 % Double Excitation Contribution : 6.8851 % ||T1||/||T2|| : 3.6775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.653788 | | 3 2 | 1 2 | 79 | | 0.653788 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.085928 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.085928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.192992 Printed all double excitations greater than 0.052479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9646 % Double Excitation Contribution : 97.0354 % ||T1||/||T2|| : 0.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.050855 | | 2 3 | 2 2 | 126 | | 0.108214 | | 3 2 | 1 2 | 79 | | 0.050855 | | 3 2 | 2 2 | 80 | | 0.108214 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.913615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.034436 Printed all double excitations greater than 0.197013 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= 0.490022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488012 13.279493 2 0.490028 13.334342 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.932761824595048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0320 % Double Excitation Contribution : 7.9680 % ||T1||/||T2|| : 3.3985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.658899 | | 3 2 | 1 2 | 79 | | 0.658898 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.094314 | | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084386 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060661 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084386 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.191867 Printed all double excitations greater than 0.056455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1219 % Double Excitation Contribution : 6.8781 % ||T1||/||T2|| : 3.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.653816 | | 3 2 | 1 2 | 79 | | 0.653816 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.085869 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.085869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.192999 Printed all double excitations greater than 0.052452 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488013 13.279514 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 -459.934776712158680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0320 % Double Excitation Contribution : 7.9680 % ||T1||/||T2|| : 3.3985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.658899 | | 3 2 | 1 2 | 79 | | 0.658898 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.094314 | | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084386 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060661 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084386 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.191867 Printed all double excitations greater than 0.056455 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.525860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4494019473 12.2288490519 2 0.4760907290 12.9550877468 3 0.4918880733 13.3849553503 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.973387937501968 @@ 4 2 -459.946699155728879 @@ 4 3 -459.930901811492049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8679 % Double Excitation Contribution (+/-): 0.2553 % / 97.8768 % ||T1||/||T2|| : 0.1380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.070600 | | 2 3 | 2 2 | 126 | | 0.058835 | | 3 2 | 1 2 | 79 | | 0.070600 | | 3 2 | 2 2 | 80 | | -0.058835 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.920840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.027334 Printed all double excitations greater than 0.198123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0768 % Double Excitation Contribution (+/-): 0.3795 % / 1.5437 % ||T1||/||T2|| : 7.1411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.668524 | | 3 2 | 1 2 | 79 | | 0.668524 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044642 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7835 % Double Excitation Contribution (+/-): 0.4028 % / 1.8137 % ||T1||/||T2|| : 6.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.673431 | | 3 2 | 1 2 | 79 | | -0.673431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.045740 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.029875 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.045741 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.029875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029776 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= 0.491888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451521 12.286503 2 0.476111 12.955636 3 0.491925 13.385959 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.930864942992855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0274 % Double Excitation Contribution (+/-): 0.2571 % / 97.7155 % ||T1||/||T2|| : 0.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.075308 | | 2 3 | 2 2 | 126 | | 0.059587 | | 3 2 | 1 2 | 79 | | 0.075308 | | 3 2 | 2 2 | 80 | | -0.059587 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.919444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.028478 Printed all double excitations greater than 0.197962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0880 % Double Excitation Contribution (+/-): 0.3764 % / 1.5356 % ||T1||/||T2|| : 7.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.668565 | | 3 2 | 1 2 | 79 | | 0.668565 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044442 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7943 % Double Excitation Contribution (+/-): 0.3994 % / 1.8063 % ||T1||/||T2|| : 6.6587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.673463 | | 3 2 | 1 2 | 79 | | -0.673463 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.045511 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.029793 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.045511 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.029793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029703 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= 0.476111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452476 12.312502 2 0.476117 12.955807 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.946672733452999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1116 % Double Excitation Contribution (+/-): 0.2579 % / 97.6304 % ||T1||/||T2|| : 0.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.077532 | | 2 3 | 2 2 | 126 | | 0.060154 | | 3 2 | 1 2 | 79 | | 0.077532 | | 3 2 | 2 2 | 80 | | -0.060154 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.918749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.029063 Printed all double excitations greater than 0.197877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0918 % Double Excitation Contribution (+/-): 0.3754 % / 1.5328 % ||T1||/||T2|| : 7.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.668577 | | 3 2 | 1 2 | 79 | | 0.668577 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044386 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027627 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453871 12.350460 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453790 12.348257 Converged root to diff. 0.000081 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.968999772251323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2353 % Double Excitation Contribution (+/-): 0.2589 % / 97.5059 % ||T1||/||T2|| : 0.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.080948 | | 2 3 | 2 2 | 126 | | 0.060660 | | 3 2 | 1 2 | 79 | | 0.080948 | | 3 2 | 2 2 | 80 | | -0.060660 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.917771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.029902 Printed all double excitations greater than 0.197752 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0290905370 Total MP2 energy: -460.3910970568 Total CC2 energy: -460.3931576000 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3228107 | 8.78413 | 70848.767 | 96.71 | | ^1A1 | 2 | 0.4924817 | 13.40111 | 108087.236 | 96.44 | | ^1A1 | 3 | 0.5135572 | 13.97460 | 112712.778 | 96.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1519650 | 4.13518 | 33352.470 | 99.52 | | ^3A1 | 2 | 0.4604971 | 12.53076 | 101067.440 | 98.95 | | ^3A1 | 3 | 0.4792551 | 13.04120 | 105184.345 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1520190 | 4.13665 | 33364.324 | 94.47 | | ^1B1 | 2 | 0.4224149 | 11.49449 | 92709.359 | 94.96 | | ^1B1 | 3 | 0.4591963 | 12.49537 | 100781.937 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1353231 | 3.68233 | 29699.978 | 98.67 | | ^3B1 | 2 | 0.4081650 | 11.10673 | 89581.854 | 98.55 | | ^3B1 | 3 | 0.4512019 | 12.27783 | 99027.376 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1520190 | 4.13665 | 33364.324 | 94.47 | | ^1B2 | 2 | 0.4224149 | 11.49449 | 92709.359 | 94.96 | | ^1B2 | 3 | 0.4591963 | 12.49537 | 100781.937 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1353231 | 3.68233 | 29699.978 | 98.67 | | ^3B2 | 2 | 0.4081650 | 11.10673 | 89581.854 | 98.55 | | ^3B2 | 3 | 0.4512019 | 12.27783 | 99027.376 | 98.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4924817 | 13.40111 | 108087.235 | 95.94 | | ^1A2 | 2 | 0.4945725 | 13.45800 | 108546.127 | 96.07 | | ^1A2 | 3 | 0.5489341 | 14.93726 | 120477.116 | 96.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4792558 | 13.04121 | 105184.489 | 98.78 | | ^3A2 | 2 | 0.4961372 | 13.50058 | 108889.520 | 98.62 | | ^3A2 | 3 | 0.5285796 | 14.38338 | 116009.821 | 98.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0703468638 2 ^1A1 -459.9006759123 3 ^1A1 -459.8796003892 1 ^3A1 -460.2411925641 2 ^3A1 -459.9326604560 3 ^3A1 -459.9139024565 1 ^1B1 -460.2411385547 2 ^1B1 -459.9707426749 3 ^1B1 -459.9339613028 1 ^3B1 -460.2578345431 2 ^3B1 -459.9849926359 3 ^3B1 -459.9419556708 1 ^1B2 -460.2411385547 2 ^1B2 -459.9707426749 3 ^1B2 -459.9339613028 1 ^3B2 -460.2578345431 2 ^3B2 -459.9849926359 3 ^3B2 -459.9419556708 1 ^1A2 -459.9006759180 2 ^1A2 -459.8985850510 3 ^1A2 -459.8442234632 1 ^3A2 -459.9139018026 2 ^3A2 -459.8970204362 3 ^3A2 -459.8645779559 Total SCF energy: -460.0290905370 Total RSTAR energy: -460.3931576000 Total CCSD energy: -460.4090297780 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3205965 | 8.72387 | 70362.801 | 93.60 | | ^1A1 | 2 | 0.4908454 | 13.35658 | 107728.102 | 95.33 | | ^1A1 | 3 | 0.5088664 | 13.84696 | 111683.266 | 90.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1522817 | 4.14379 | 33421.960 | 99.37 | | ^3A1 | 2 | 0.4594142 | 12.50130 | 100829.760 | 98.80 | | ^3A1 | 3 | 0.4780895 | 13.00948 | 104928.514 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1442900 | 3.92633 | 31667.991 | 89.16 | | ^1B1 | 2 | 0.4229960 | 11.51031 | 92836.894 | 93.52 | | ^1B1 | 3 | 0.4625323 | 12.58614 | 101514.112 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1307126 | 3.55687 | 28688.109 | 97.53 | | ^3B1 | 2 | 0.4072038 | 11.08058 | 89370.909 | 98.09 | | ^3B1 | 3 | 0.4553700 | 12.39125 | 99942.170 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1442900 | 3.92633 | 31667.991 | 89.16 | | ^1B2 | 2 | 0.4229960 | 11.51031 | 92836.894 | 93.52 | | ^1B2 | 3 | 0.4625323 | 12.58614 | 101514.112 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1307126 | 3.55687 | 28688.109 | 97.53 | | ^3B2 | 2 | 0.4072038 | 11.08058 | 89370.909 | 98.09 | | ^3B2 | 3 | 0.4553700 | 12.39125 | 99942.170 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4908453 | 13.35658 | 107728.095 | 94.79 | | ^1A2 | 2 | 0.4927416 | 13.40818 | 108144.273 | 94.95 | | ^1A2 | 3 | 0.5456443 | 14.84774 | 119755.091 | 95.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4780905 | 13.00950 | 104928.732 | 98.62 | | ^3A2 | 2 | 0.4941769 | 13.44724 | 108459.302 | 98.44 | | ^3A2 | 3 | 0.5258598 | 14.30937 | 115412.895 | 98.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0884332641 2 ^1A1 -459.9181844263 3 ^1A1 -459.9001633696 1 ^3A1 -460.2567481228 2 ^3A1 -459.9496155821 3 ^3A1 -459.9309402882 1 ^1B1 -460.2647397907 2 ^1B1 -459.9860337598 3 ^1B1 -459.9464974486 1 ^3B1 -460.2783171359 2 ^3B1 -460.0018259493 3 ^3B1 -459.9536597422 1 ^1B2 -460.2647397907 2 ^1B2 -459.9860337598 3 ^1B2 -459.9464974486 1 ^3B2 -460.2783171359 2 ^3B2 -460.0018259493 3 ^3B2 -459.9536597422 1 ^1A2 -459.9181844575 2 ^1A2 -459.9162882109 3 ^1A2 -459.8633854299 1 ^3A2 -459.9309392930 2 ^3A2 -459.9148528321 3 ^3A2 -459.8831699307 Total SCF energy: -460.0290905370 Total RSTAR energy: -460.4090297780 Total CC3 energy: -460.4227898848 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3147754 | 8.56547 | 69085.214 | 91.90 | | ^1A1 | 2 | 0.4872838 | 13.25967 | 106946.429 | 49.12 | | ^1A1 | 3 | 0.4880177 | 13.27964 | 107107.512 | 93.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1549463 | 4.21630 | 34006.774 | 99.28 | | ^3A1 | 2 | 0.4581370 | 12.46654 | 100549.452 | 98.35 | | ^3A1 | 3 | 0.4761159 | 12.95577 | 104495.353 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1361661 | 3.70527 | 29885.002 | 85.73 | | ^1B1 | 2 | 0.4183420 | 11.38367 | 91815.462 | 90.38 | | ^1B1 | 3 | 0.4583526 | 12.47241 | 100596.766 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1250642 | 3.40317 | 27448.421 | 96.72 | | ^3B1 | 2 | 0.4025885 | 10.95499 | 88357.968 | 96.12 | | ^3B1 | 3 | 0.4515808 | 12.28814 | 99110.530 | 97.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1361661 | 3.70527 | 29885.002 | 85.73 | | ^1B2 | 2 | 0.4183420 | 11.38367 | 91815.462 | 90.38 | | ^1B2 | 3 | 0.4583526 | 12.47241 | 100596.766 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1250642 | 3.40317 | 27448.421 | 96.72 | | ^3B2 | 2 | 0.4025885 | 10.95499 | 88357.968 | 96.12 | | ^3B2 | 3 | 0.4515808 | 12.28814 | 99110.530 | 97.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4880132 | 13.27951 | 107106.510 | 92.03 | | ^1A2 | 2 | 0.4900281 | 13.33434 | 107548.727 | 93.12 | | ^1A2 | 3 | 0.5010677 | 13.63475 | 109971.648 | 2.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4537901 | 12.34826 | 99595.417 | 2.24 | | ^3A2 | 2 | 0.4761172 | 12.95581 | 104495.635 | 98.09 | | ^3A2 | 3 | 0.4919249 | 13.38596 | 107965.044 | 97.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.1080144854 2 ^1A1 -459.9355060942 3 ^1A1 -459.9347721490 1 ^3A1 -460.2678436208 2 ^3A1 -459.9646528689 3 ^3A1 -459.9466740188 1 ^1B1 -460.2866237962 2 ^1B1 -460.0044478549 3 ^1B1 -459.9644372875 1 ^3B1 -460.2977256753 2 ^3B1 -460.0202013584 3 ^3B1 -459.9712090772 1 ^1B2 -460.2866237962 2 ^1B2 -460.0044478549 3 ^1B2 -459.9644372875 1 ^3B2 -460.2977256753 2 ^3B2 -460.0202013584 3 ^3B2 -459.9712090772 1 ^1A2 -459.9347767122 2 ^1A2 -459.9327618246 3 ^1A2 -459.9217221820 1 ^3A2 -459.9689997723 2 ^3A2 -459.9466727335 3 ^3A2 -459.9308649430 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 100464.129 25173.643 Date and time (Linux) : Thu Jan 23 02:38:34 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 hours 54 minutes 29 seconds Total wall time used in DALTON: 6 hours 59 minutes 35 seconds Date and time (Linux) : Thu Jan 23 02:38:34 2020 Host name : nazare095.cluster